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

• ChemBase编号: 317738
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(nc2n(c1CNCCc1c(F)cccc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccccc1F)cccc2)N1CCCC1
• InChI: InChI=1S/C21H23FN4O/c22-17-8-2-1-7-16(17)10-11-23-15-18-20(21(27)25-12-5-6-13-25)24-19-9-3-4-14-26(18)19/h1-4,7-9,14,23H,5-6,10-13,15H2
• InChIKey: NOZVAQQTHVAEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-fluorophenyl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(2-fluorophenyl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(2-fluorophenyl)-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): -0.398955
• LogD (pH = 7.4): 1.2325003
• Log P: 2.4833758
• 摩尔折射率: 104.6867 cm^3
• 极化性: 38.98718 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.51
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6