N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 393468
• 分子式: C11H10N4O4
• 平均质量: 262.2215
• 单一同位素质量: 262.07020482
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)c1ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H10N4O4/c16-7-2-1-3-12-8(7)10(18)13-4-6-5-14-11(19)15-9(6)17/h1-3,5,16H,4H2,(H,13,18)(H2,14,15,17,19)
• InChIKey: PRKWCYIWRGEAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-3-hydroxypyridine-2-carboxamide
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.535101
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6637116
• LogD (pH = 7.4): -0.8924848
• Log P: -0.6597598
• 摩尔折射率: 63.3249 cm^3
• 极化性: 23.715103 Å^3
• 极化表面积: 120.42 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: 4
• Log P: 0.41
• LOG S: -1.46
• 极化表面积: 127.94 Å^2
• 可自由旋转的化学键: 3