N-benzyl-3-({[(2,4-difluorophenyl)methyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 403870
• 分子式: C24H22F2N4O
• 平均质量: 420.4544864
• 单一同位素质量: 420.17616778
• SMILES: c1(nc2n(c1CNCc1c(cc(cc1)F)F)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H22F2N4O/c1-29(16-17-7-3-2-4-8-17)24(31)23-21(30-12-6-5-9-22(30)28-23)15-27-14-18-10-11-19(25)13-20(18)26/h2-13,27H,14-16H2,1H3
• InChIKey: VRSVWPGMPMMODE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9005842
• LogD (pH = 7.4): 3.418922
• Log P: 3.6560922
• 摩尔折射率: 117.2197 cm^3
• 极化性: 43.51815 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.08
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7