N-benzyl-3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 428404
• 分子式: C26H26N6O
• 平均质量: 438.52424
• 单一同位素质量: 438.21680948
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1n2c(nc1)cccc2)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H26N6O/c1-29(18-21-16-27-23-12-6-8-14-31(21)23)19-22-25(28-24-13-7-9-15-32(22)24)26(33)30(2)17-20-10-4-3-5-11-20/h3-16H,17-19H2,1-2H3
• InChIKey: WZJIPRVYCBNHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)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: 0
• LogD (pH = 5.5): 0.94503003
• LogD (pH = 7.4): 2.3265917
• Log P: 2.460041
• 摩尔折射率: 131.8375 cm^3
• 极化性: 49.00406 Å^3
• 极化表面积: 58.15 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.66
• 极化表面积: 58.15 Å^2
• 可自由旋转的化学键: 7