N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 680312
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCC(c1c(Cl)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCC(c1ccccc1Cl)N1CCCC1
• InChI: InChI=1S/C20H21ClN4O/c21-17-6-2-1-5-16(17)18(24-10-3-4-11-24)13-23-20(26)15-7-8-19-22-9-12-25(19)14-15/h1-2,5-9,12,14,18H,3-4,10-11,13H2,(H,23,26)
• InChIKey: FNPYBDCYRLENAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.251991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14445843
• LogD (pH = 7.4): 2.2983212
• Log P: 2.6465926
• 摩尔折射率: 104.5592 cm^3
• 极化性: 39.426113 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.84
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5