N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenyl-3-(pyridin-2-yl)propanamide

• ChemBase编号: 840002
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12n(c(cn1)CNC(=O)CC(c1ncccc1)c1ccccc1)cccc2C
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccccc1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C23H22N4O/c1-17-8-7-13-27-19(16-26-23(17)27)15-25-22(28)14-20(18-9-3-2-4-10-18)21-11-5-6-12-24-21/h2-13,16,20H,14-15H2,1H3,(H,25,28)
• InChIKey: PEVVLAPMEUAUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenyl-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenyl-3-(pyridin-2-yl)propanamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-phenyl-3-pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.302404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9708004
• LogD (pH = 7.4): 2.7052405
• Log P: 2.7495294
• 摩尔折射率: 110.184 cm^3
• 极化性: 41.9186 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.74
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6