N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 465238
• 分子式: C31H32FN5O4
• 平均质量: 557.6152832
• 单一同位素质量: 557.24383275
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1cc2nc(N(C)C)c(cc2c(c1OC)OC)CN(C(=O)c1nc2n(c1)cccc2)CCc1ccc(cc1)F
• InChI: InChI=1S/C31H32FN5O4/c1-35(2)30-21(16-23-24(34-30)17-26(39-3)29(41-5)28(23)40-4)18-37(15-13-20-9-11-22(32)12-10-20)31(38)25-19-36-14-7-6-8-27(36)33-25/h6-12,14,16-17,19H,13,15,18H2,1-5H3
• InChIKey: TXJHHUVLOFPOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.468599
• LogD (pH = 7.4): 4.607994
• Log P: 4.7108436
• 摩尔折射率: 156.6858 cm^3
• 极化性: 59.475956 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.57
• LOG S: -6.62
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6