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Abstract <p>Imidazo[1,2-<i>b</i>]pyridazine derivatives have demonstrated diverse pharmacological activities in multiple scientific research fields, especially showing broad application prospects in medicinal chemistry. In this study, the target <i>N</i>-(2,5-dimethylphenyl)-6-(methanesulfonylamino)imidazo[1,2-<i>b</i>]pyridazine-2-carboxamide was successfully prepared through a five-step synthetic route. To comprehensively confirm its molecular structure, various analytical techniques, including <sup>1</sup>H, <sup>13</sup>C NMR, infrared spectroscopy, and high-resolution mass spectrometry, were employed for characterization. Additionally, a single crystal of the compound and its crystal structure were precisely determined using single-crystal X-ray diffraction. Moreover, density functional theory was utilized to theoretically simulate the molecular structure, and the experimentally obtained structure was compared with the theoretically predicted conformation. The vibrational properties, Hirshfeld surface molecular docking, and antitumor activity of the compound were also analyzed. The study further explored the spatial distribution characteristics of the frontier molecular orbitals and molecular electrostatic potential, thereby evaluating their influence on the chemical properties of the compound. This provides important theoretical support for understanding the reaction characteristics and potential mechanisms of action of the compound.</p>

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Characterization of Imidazo[1,2-b]pyridazine Derivative: Synthesis, Crystal Structure, DFT, Hirshfeld Surface and Antitumor Activity

  • 期刊论文

  • 发表日期：

    2026年5月7日

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  • Zhonghui Tian,
  • Tingting Yuan,
  • Hongyu Dai,
  • Zhixu Zhou,
  • Zhuyan Huang,
  • Chunshen Zhao,
  • Zhaopeng Zheng

摘要

Abstract

Imidazo[1,2-b]pyridazine derivatives have demonstrated diverse pharmacological activities in multiple scientific research fields, especially showing broad application prospects in medicinal chemistry. In this study, the target N-(2,5-dimethylphenyl)-6-(methanesulfonylamino)imidazo[1,2-b]pyridazine-2-carboxamide was successfully prepared through a five-step synthetic route. To comprehensively confirm its molecular structure, various analytical techniques, including 1H, 13C NMR, infrared spectroscopy, and high-resolution mass spectrometry, were employed for characterization. Additionally, a single crystal of the compound and its crystal structure were precisely determined using single-crystal X-ray diffraction. Moreover, density functional theory was utilized to theoretically simulate the molecular structure, and the experimentally obtained structure was compared with the theoretically predicted conformation. The vibrational properties, Hirshfeld surface molecular docking, and antitumor activity of the compound were also analyzed. The study further explored the spatial distribution characteristics of the frontier molecular orbitals and molecular electrostatic potential, thereby evaluating their influence on the chemical properties of the compound. This provides important theoretical support for understanding the reaction characteristics and potential mechanisms of action of the compound.