2-(1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 789218
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H17ClN4O/c1-12-17(23-11-13(19)7-8-16(23)21-12)18(24)22-10-4-6-15(22)14-5-2-3-9-20-14/h2-3,5,7-9,11,15H,4,6,10H2,1H3
• InChIKey: DNXRUUBXDCHXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidin-2-yl)pyridine
• 别名: 6-chloro-2-methyl-3-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8437139
• LogD (pH = 7.4): 1.917974
• Log P: 1.9189842
• 摩尔折射率: 93.3018 cm^3
• 极化性: 35.1117 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.99
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2