Imidazo[1,2-a]pyridine derivatives are a kind of fused heterocyclic substances, which play an important role in the chemical field and have been proved to be the core fragments of various drug molecules. In this study, a new title compound was finally synthesized by cyclization, substitution, Suzuki coupling, hydrolysis and condensation. And the crystal of the title compound was obtained by single crystal culture. The structure of 2-(2-chloro-6-(-tolyl)imidazo[1,2-a]pyridin-3-yl)--diethylacetamide was confirmed by H NMR, C NMR, FT-IR and single crystal X-ray diffraction. In addition, the title compound was theoretically calculated at the level of 6–311+G (2d, p) based on density functional method B3LYP, and the molecular structure optimized by DFT was consistent with the results obtained by X-ray diffraction. By calculating the Hirschfield surfaces and 2D fingerprints of molecules, the interactions between molecules can be visually revealed based on the size and color of the spots near the atoms. In addition, according to the characteristic vibration absorption band, the vibration of the title compound is reliably attributed. Furthermore, MEP, RDG, and ELF analyses were conducted to characterize the reaction sites susceptible to electrophilic and nucleophilic attacks. FMOs was used to evaluate the stability of the molecular structure. Finally, the results of the determination of biological activity showed that the compound exhibited significant inhibitory activity against HCT116 cancer cell.

中文翻译：

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新化合物2-(2-氯-6-(间甲苯基)咪唑并[1,2-a]吡啶-3-基)-N的合成、晶体结构、DFT、振动性质、Hirshfeld表面和抗肿瘤活性研究,N-二乙基乙酰胺

咪唑并[1,2-a]吡啶衍生物是一类稠合杂环物质，在化学领域发挥着重要作用，已被证明是多种药物分子的核心片段。本研究通过环化、取代、Suzuki偶联、水解、缩合最终合成了新的标题化合物。通过单晶培养得到标题化合物的晶体。 2-(2-氯-6-(-甲苯基)咪唑并[1,2-a]吡啶-3-基)-二乙基乙酰胺的结构经H NMR、C NMR、FT-IR和单晶X-表征射线衍射。此外，基于密度泛函方法B3LYP，理论计算出标题化合物在6–311+G(2d，p)水平，DFT优化的分子结构与X射线衍射得到的结果一致。通过计算分子的赫希菲尔德表面和二维指纹，可以根据原子附近斑点的大小和颜色直观地揭示分子之间的相互作用。另外，根据特征振动吸收带，可以可靠地归因于标题化合物的振动。此外，还进行了 MEP、RDG 和 ELF 分析来表征易受亲电和亲核攻击的反应位点。 FMOs用于评估分子结构的稳定性。最后生物活性测定结果表明，该化合物对HCT116癌细胞表现出显着的抑制活性。