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

• ChemBase编号: 725629
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H14N4O3/c18-9-5-12(19)15-6-8(9)13(20)16-11-7-14-10-3-1-2-4-17(10)11/h5-7H,1-4H2,(H,16,20)(H2,15,18,19)
• InChIKey: FKICEQWBTQYZJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.644208
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1420442
• LogD (pH = 7.4): 0.6652163
• Log P: 0.8239185
• 摩尔折射率: 72.7517 cm^3
• 极化性: 26.632137 Å^3
• 极化表面积: 100.27 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: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: -1.91
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 2