5-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide

• ChemBase编号: 571209
• 分子式: C13H13ClN4O
• 平均质量: 276.72152
• 单一同位素质量: 276.07778874
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H13ClN4O/c14-10-5-9(6-15-7-10)13(19)17-12-8-16-11-3-1-2-4-18(11)12/h5-8H,1-4H2,(H,17,19)
• InChIKey: VCLPPFXBMOYUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide
• 别名: 5-chloro-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.35284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7758032
• LogD (pH = 7.4): 1.412014
• Log P: 1.4406363
• 摩尔折射率: 73.2812 cm^3
• 极化性: 27.269539 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.26
• LOG S: -3.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2