{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 465717
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nc2n(c1CNCCc1ccncc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCc1ccncc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H29N5O/c1-18-9-15-28-20(17-25-12-8-19-6-10-24-11-7-19)22(26-21(28)16-18)23(29)27-13-4-2-3-5-14-27/h6-7,9-11,15-16,25H,2-5,8,12-14,17H2,1H3
• InChIKey: PQMRCJXBPXATSG-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-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6225586
• LogD (pH = 7.4): 1.184448
• Log P: 2.5255601
• 摩尔折射率: 116.5566 cm^3
• 极化性: 43.877453 Å^3
• 极化表面积: 62.53 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: 2.23
• LOG S: -4.56
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6