[(5-chloro-1H-indol-2-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 359664
• 分子式: C22H22ClN5O
• 平均质量: 407.89598
• 单一同位素质量: 407.15128803
• SMILES: c1(nc2n(c1CNCc1[nH]c3c(c1)cc(cc3)Cl)cccc2)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)CNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H22ClN5O/c23-16-6-7-18-15(11-16)12-17(25-18)13-24-14-19-21(22(29)27-8-3-4-9-27)26-20-5-1-2-10-28(19)20/h1-2,5-7,10-12,24-25H,3-4,8-9,13-14H2
• InChIKey: UKTZWYAOLAPYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1H-indol-2-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(5-chloro-1H-indol-2-yl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(5-chloro-1H-indol-2-yl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.550804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51643145
• LogD (pH = 7.4): 2.20402
• Log P: 2.6748204
• 摩尔折射率: 115.4841 cm^3
• 极化性: 44.626453 Å^3
• 极化表面积: 65.43 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.55
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 5