4-[({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 856135
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c1(nc2n(c1CNCC1CN(C(=O)C1)CCOC)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: COCCN1CC(CC1=O)CNCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H35N5O3/c1-18-7-10-29-20(16-25-15-19-14-22(30)28(17-19)11-12-32-2)23(26-21(29)13-18)24(31)27-8-5-3-4-6-9-27/h7,10,13,19,25H,3-6,8-9,11-12,14-17H2,1-2H3
• InChIKey: DCWXPCKGOYISLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[({[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)methyl]-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1800737
• LogD (pH = 7.4): -0.64983517
• Log P: 0.81561756
• 摩尔折射率: 125.5842 cm^3
• 极化性: 47.496014 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.85
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7