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

• ChemBase编号: 563128
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc2n(c1CNCCCc1cnccc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCCc1cccnc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31N5O/c1-19-10-15-29-21(18-26-12-7-9-20-8-6-11-25-17-20)23(27-22(29)16-19)24(30)28-13-4-2-3-5-14-28/h6,8,10-11,15-17,26H,2-5,7,9,12-14,18H2,1H3
• InChIKey: JIVWIEOTESXSGR-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}[3-(pyridin-3-yl)propyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[3-(pyridin-3-yl)propyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-3-(3-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27981088
• LogD (pH = 7.4): 1.4953552
• Log P: 2.9701288
• 摩尔折射率: 121.1576 cm^3
• 极化性: 45.722347 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.96
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7