N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 617901
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: [nH]1c(C(=O)NCCc2nc(cc(n2)C)C)cccc1=O
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C14H16N4O2/c1-9-8-10(2)17-12(16-9)6-7-15-14(20)11-4-3-5-13(19)18-11/h3-5,8H,6-7H2,1-2H3,(H,15,20)(H,18,19)
• InChIKey: WMOAPNALULZCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.576368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06605403
• LogD (pH = 7.4): 0.06420613
• Log P: 0.06685056
• 摩尔折射率: 76.7395 cm^3
• 极化性: 28.027521 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -1.81
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4