3-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}pyridine-2-carboxamide

• ChemBase编号: 747373
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: n12c(ncc1CNC(=O)c1ncccc1O)cncc2
• Canonical SMILES: O=C(c1ncccc1O)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C13H11N5O2/c19-10-2-1-3-15-12(10)13(20)17-7-9-6-16-11-8-14-4-5-18(9)11/h1-6,8,19H,7H2,(H,17,20)
• InChIKey: MUISQLLOFAIMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}pyridine-2-carboxamide
• 别名: 3-hydroxy-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.537386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23051596
• LogD (pH = 7.4): -0.45556924
• Log P: -0.22471982
• 摩尔折射率: 71.6967 cm^3
• 极化性: 26.433846 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.59
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3