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

• ChemBase编号: 435221
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(nc2n(c1CNCCCN1CCOCC1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCCN1CCOCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H35N5O2/c1-19-7-12-28-20(18-24-8-6-9-26-13-15-30-16-14-26)22(25-21(28)17-19)23(29)27-10-4-2-3-5-11-27/h7,12,17,24H,2-6,8-11,13-16,18H2,1H3
• InChIKey: BQNFKYWIGWYDFG-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-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1018326
• LogD (pH = 7.4): 0.10438871
• Log P: 1.5902021
• 摩尔折射率: 121.3049 cm^3
• 极化性: 45.95822 Å^3
• 极化表面积: 62.11 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.67
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7