1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 501881
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1C(C(=O)NC)CCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CNC(=O)C1CCCN1Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-9-13-27-18(15-26-12-7-8-17(26)21(28)23-2)20(24-19(27)14-16)22(29)25-10-5-3-4-6-11-25/h9,13-14,17H,3-8,10-12,15H2,1-2H3,(H,23,28)
• InChIKey: LSGFSIPDIWRRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: 1-{[2-(azepan-1-ylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylprolinamide

理论计算性质

JChem

• Acid pKa: 15.156493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40269214
• LogD (pH = 7.4): 1.546944
• Log P: 1.6256168
• 摩尔折射率: 114.7304 cm^3
• 极化性: 43.11252 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.42
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4