N-butyl-3-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 474595
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1c2c(nccc2)c(cc1)OC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1ccc(c3c1cccn3)OC)C)cccc2)C
• InChI: InChI=1S/C26H31N5O2/c1-5-6-15-30(3)26(32)25-21(31-16-8-7-11-23(31)28-25)18-29(2)17-19-12-13-22(33-4)24-20(19)10-9-14-27-24/h7-14,16H,5-6,15,17-18H2,1-4H3
• InChIKey: ANVJVXSYZDQSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[[(8-methoxy-5-quinolinyl)methyl](methyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9680265
• LogD (pH = 7.4): 2.720837
• Log P: 3.3531456
• 摩尔折射率: 131.7271 cm^3
• 极化性: 51.126747 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.76
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6