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

• ChemBase编号: 681182
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(Cc1ccncc1)CC)C(=O)N1CCCCCC1
• Canonical SMILES: CCN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)Cc1ccncc1
• InChI: InChI=1S/C24H31N5O/c1-3-27(17-20-8-11-25-12-9-20)18-21-23(24(30)28-13-6-4-5-7-14-28)26-22-16-19(2)10-15-29(21)22/h8-12,15-16H,3-7,13-14,17-18H2,1-2H3
• InChIKey: KFKLTJUDZFAYCN-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}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.075504
• LogD (pH = 7.4): 2.6729708
• Log P: 2.976755
• 摩尔折射率: 121.8449 cm^3
• 极化性: 45.795887 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 2.9
• LOG S: -3.11
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5