{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(dimethylamino)ethyl]amine

• ChemBase编号: 588643
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(nc2n(c1CNCCN(C)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(CCNCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C20H31N5O/c1-16-8-12-25-17(15-21-9-13-23(2)3)19(22-18(25)14-16)20(26)24-10-6-4-5-7-11-24/h8,12,14,21H,4-7,9-11,13,15H2,1-3H3
• InChIKey: JKSGGAKPUVIQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(dimethylamino)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(dimethylamino)ethyl]amine
• 别名: N'-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N,N-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3673328
• LogD (pH = 7.4): 0.31224254
• Log P: 1.7487428
• 摩尔折射率: 107.365 cm^3
• 极化性: 40.469658 Å^3
• 极化表面积: 52.88 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.46
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5