N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 455330
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc([nH]c2=O)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C19H18N4O3/c1-12-21-14(11-17(24)22-12)9-10-20-18(25)15-7-8-16(23-19(15)26)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,25)(H,23,26)(H,21,22,24)
• InChIKey: JGTNCFWGPOBXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.104678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.175194
• LogD (pH = 7.4): 1.1744335
• Log P: 1.1752168
• 摩尔折射率: 98.8945 cm^3
• 极化性: 36.524563 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.59
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5