In this study, (E)-2-phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine (3) is synthesized, and detailed spectral characterizations using ¹H NMR, ¹³C NMR, mass, and Fourier transform infrared (FT-IR) spectroscopy were performed. The optimized geometry was computed using the density functional theory method at the B3LYP/6-311++G(d,p) basis set. The theoretical FT-IR and NMR (¹H and ¹³C) analysis are agreed to validate the structural assignment made for (3). Frontier molecular orbitals, molecular electrostatic potential, Mulliken atomic charge, electron localization function, localized orbital locator, natural bond orbital, nonlinear optical, Fukui functions, and quantum theory of atoms in molecules analyses are undertaken and meticulously interpreted, providing profound insights into the molecular nature and behaviors. In addition, ADMET and drug-likeness studies were carried out and investigated. Furthermore, molecular docking and molecular dynamics simulations have been studied, indicating that this is an ideal molecule to develop as a potential vascular endothelial growth factor receptor-2 inhibitor.

中文翻译：

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咪唑并[1,2-a]嘧啶-席夫碱衍生物的合成、表征和量子化学研究：(E)-2-苯基-N-(噻吩-2-基亚甲基)咪唑并[1,2-a]嘧啶- 3-胺

在本研究中，合成了 ( E )-2-苯基-N- (噻吩-2-基亚甲基)咪唑并[1,2- a ]嘧啶-3-胺(3)，并使用¹ H NMR 进行了详细的光谱表征，¹³进行了 13 C NMR、质谱和傅里叶变换红外 (FT-IR) 光谱分析。使用密度泛函理论方法在 B3LYP/6-311++G(d,p) 基组上计算优化的几何形状。理论 FT-IR 和 NMR（¹ H 和¹³ C）分析同意验证(3)的结构分配。对前沿分子轨道、分子静电势、马利肯原子电荷、电子局域函数、局域轨道定位器、自然键轨道、非线性光学、福井函数、分子中原子的量子理论进行了细致的分析和解释，为分子中的原子提供了深刻的见解。性质和行为。此外，还进行了 ADMET 和药物相似性研究并进行了调查。此外，分子对接和分子动力学模拟的研究表明，这是一种理想的分子，可开发为潜在的血管内皮生长因子受体2抑制剂。