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

• ChemBase编号: 670848
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H13N5O/c15-7-11-5-4-10(8-16-11)14(20)18-13-9-17-12-3-1-2-6-19(12)13/h4-5,8-9H,1-3,6H2,(H,18,20)
• InChIKey: RJLZNMGJQUASDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.398067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41370156
• LogD (pH = 7.4): 1.0499153
• Log P: 1.0785381
• 摩尔折射率: 73.826 cm^3
• 极化性: 27.197542 Å^3
• 极化表面积: 83.6 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: 0.92
• LOG S: -2.2
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 2