6-chloro-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 437232
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1ccc(cc1)CC)C)C(=O)N(C)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C)C
• InChI: InChI=1S/C21H25ClN4O/c1-5-15-6-8-16(9-7-15)12-25(4)14-18-20(21(27)24(2)3)23-19-11-10-17(22)13-26(18)19/h6-11,13H,5,12,14H2,1-4H3
• InChIKey: CZAZWBZCYBAFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-{[(4-ethylbenzyl)(methyl)amino]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 极化性: 41.9265 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5133576
• LogD (pH = 7.4): 3.184715
• Log P: 3.5912979
• 摩尔折射率: 111.916 cm^3

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.8