N-benzyl-3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 457066
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c1(nc2n(c1CNCCc1nc(c(s1)C)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1sc(c(n1)C)C)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H27N5OS/c1-17-18(2)31-22(26-17)12-13-25-15-20-23(27-21-11-7-8-14-29(20)21)24(30)28(3)16-19-9-5-4-6-10-19/h4-11,14,25H,12-13,15-16H2,1-3H3
• InChIKey: CTRRAJBSDXERFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2621059
• LogD (pH = 7.4): 1.9134133
• Log P: 3.1168914
• 摩尔折射率: 125.6695 cm^3
• 极化性: 47.25422 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.42
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8