6-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 668378
• 分子式: C13H13ClN4O2
• 平均质量: 292.72092
• 单一同位素质量: 292.07270336
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NC1CC(=O)N(C1)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C13H13ClN4O2/c1-17-6-9(4-12(17)19)15-13(20)10-7-18-5-8(14)2-3-11(18)16-10/h2-3,5,7,9H,4,6H2,1H3,(H,15,20)
• InChIKey: KVSGYWVUQAPZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-(1-methyl-5-oxo-3-pyrrolidinyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.743371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.063116275
• LogD (pH = 7.4): 0.06735412
• Log P: 0.06740847
• 摩尔折射率: 74.4451 cm^3
• 极化性: 27.795815 Å^3
• 极化表面积: 66.71 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.72
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2