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

• ChemBase编号: 611273
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nc2n(c1CNCc1c(cncc1)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1ccncc1C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H29N5O/c1-17-8-12-28-20(16-25-15-19-7-9-24-14-18(19)2)22(26-21(28)13-17)23(29)27-10-5-3-4-6-11-27/h7-9,12-14,25H,3-6,10-11,15-16H2,1-2H3
• InChIKey: PRAUYDOGNWHDEI-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-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43074143
• LogD (pH = 7.4): 2.1548746
• Log P: 2.7503204
• 摩尔折射率: 116.8428 cm^3
• 极化性: 43.875973 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.33
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5