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

• ChemBase编号: 626678
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ncc(cc1)O
• Canonical SMILES: Oc1ccc(nc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H14N4O2/c18-9-4-5-10(14-7-9)13(19)16-12-8-15-11-3-1-2-6-17(11)12/h4-5,7-8,18H,1-3,6H2,(H,16,19)
• InChIKey: RMAWOSQTHIZUJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9658837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26038802
• LogD (pH = 7.4): 0.77526027
• Log P: 0.7977627
• 摩尔折射率: 70.0853 cm^3
• 极化性: 25.985155 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 1.02
• LOG S: -1.96
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2