6-chloro-3-{[(2,2-diphenylethyl)amino]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 712672
• 分子式: C25H25ClN4O
• 平均质量: 432.9452
• 单一同位素质量: 432.17168912
• SMILES: c1(nc2n(c1CNCC(c1ccccc1)c1ccccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCC(c1ccccc1)c1ccccc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C25H25ClN4O/c1-29(2)25(31)24-22(30-17-20(26)13-14-23(30)28-24)16-27-15-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,21,27H,15-16H2,1-2H3
• InChIKey: XXZHCJOHAXYHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{[(2,2-diphenylethyl)amino]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-{[(2,2-diphenylethyl)amino]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-{[(2,2-diphenylethyl)amino]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0169888
• LogD (pH = 7.4): 2.5149899
• Log P: 4.037698
• 摩尔折射率: 126.3007 cm^3
• 极化性: 47.841236 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.72
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7