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

• ChemBase编号: 614085
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-13-12-16(20(26)23-14(13)2)19(25)22-11-9-18-21-10-8-17(24-18)15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: KJAUGOTWKSKFFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0738783
• LogD (pH = 7.4): 2.0738297
• Log P: 2.0739293
• 摩尔折射率: 101.1908 cm^3
• 极化性: 39.113655 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.91
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5