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

• ChemBase编号: 862591
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)OC)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)NCCc1ncnc(c1)O
• InChI: InChI=1S/C19H18N4O4/c1-27-14-4-2-12(3-5-14)16-7-6-15(19(26)23-16)18(25)20-9-8-13-10-17(24)22-11-21-13/h2-7,10-11H,8-9H2,1H3,(H,20,25)(H,23,26)(H,21,22,24)
• InChIKey: CRICBABVLHHCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.106939
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.57139885
• LogD (pH = 7.4): 0.57065445
• Log P: 0.5714113
• 摩尔折射率: 100.7333 cm^3
• 极化性: 37.297825 Å^3
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.42
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 6