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

• ChemBase编号: 502672
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(nc2n(c1CNC(c1ccc(cc1)C)CC)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(c1ccc(cc1)C)NCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H34N4O/c1-4-22(21-11-9-19(2)10-12-21)27-18-23-25(26(31)29-14-7-5-6-8-15-29)28-24-17-20(3)13-16-30(23)24/h9-13,16-17,22,27H,4-8,14-15,18H2,1-3H3
• InChIKey: BDZOBXHJXJFDQH-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}[1-(4-methylphenyl)propyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(4-methylphenyl)propyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-(4-methylphenyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.185715
• LogD (pH = 7.4): 3.8900874
• Log P: 4.90709
• 摩尔折射率: 127.9425 cm^3
• 极化性: 48.472797 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.11
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5