3-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-4-carboxamide

• ChemBase编号: 836131
• 分子式: C13H13FN4O
• 平均质量: 260.2669232
• 单一同位素质量: 260.10733928
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(F)cncc1
• Canonical SMILES: O=C(c1ccncc1F)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H13FN4O/c14-10-7-15-5-4-9(10)13(19)17-12-8-16-11-3-1-2-6-18(11)12/h4-5,7-8H,1-3,6H2,(H,17,19)
• InChIKey: QQHOWPBQIQRTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-4-carboxamide
• 别名: 3-fluoro-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.741855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31550035
• LogD (pH = 7.4): 0.95059156
• Log P: 0.9792935
• 摩尔折射率: 68.6928 cm^3
• 极化性: 25.070988 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: 0.17
• LOG S: -2.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2