[2-(4-chlorophenyl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 480888
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: c1(nc2n(c1CNCCc1ccc(Cl)cc1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H25ClN4O2/c1-16-3-2-10-27-19(15-24-9-8-17-4-6-18(23)7-5-17)20(25-21(16)27)22(28)26-11-13-29-14-12-26/h2-7,10,24H,8-9,11-15H2,1H3
• InChIKey: LTTKKPNLZUYVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-chlorophenyl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(4-chlorophenyl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(4-chlorophenyl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14143164
• LogD (pH = 7.4): 1.4125187
• Log P: 2.833842
• 摩尔折射率: 115.8498 cm^3
• 极化性: 43.65435 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.55
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6