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

• ChemBase编号: 489779
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1(c(n2c(n1)cccc2)CNC(c1c(Cl)cccc1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1Cl)C)cccc2)N1CCCC1
• InChI: InChI=1S/C21H23ClN4O/c1-15(16-8-2-3-9-17(16)22)23-14-18-20(21(27)25-11-6-7-12-25)24-19-10-4-5-13-26(18)19/h2-5,8-10,13,15,23H,6-7,11-12,14H2,1H3
• InChIKey: STHPCDLVNZKMPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1177057
• LogD (pH = 7.4): 2.7341082
• Log P: 3.0726323
• 摩尔折射率: 108.9389 cm^3
• 极化性: 41.269493 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 2.2
• LOG S: -4.77
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5