N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 649325
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H16N4O3/c1-8-5-11(14(21)18-9(8)2)13(20)15-4-3-10-6-12(19)17-7-16-10/h5-7H,3-4H2,1-2H3,(H,15,20)(H,18,21)(H,16,17,19)
• InChIKey: MWVFRZQVOPWJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.929269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1233924
• LogD (pH = 7.4): -0.12350378
• Log P: -0.123387985
• 摩尔折射率: 78.6881 cm^3
• 极化性: 28.819136 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.86
• LOG S: -1.02
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4