5-[4-(5-methylpyrimidin-2-yl)phenyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 745796
• 分子式: C16H13N3O
• 平均质量: 263.29392
• 单一同位素质量: 263.10586205
• SMILES: c1(ncc(cn1)C)c1ccc(c2c[nH]c(=O)cc2)cc1
• Canonical SMILES: Cc1cnc(nc1)c1ccc(cc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H13N3O/c1-11-8-18-16(19-9-11)13-4-2-12(3-5-13)14-6-7-15(20)17-10-14/h2-10H,1H3,(H,17,20)
• InChIKey: CFQAXQUFOVHBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-methylpyrimidin-2-yl)phenyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyridin-2-one
• 别名: 5-[4-(5-methylpyrimidin-2-yl)phenyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.247677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.814789
• LogD (pH = 7.4): 2.8147852
• Log P: 2.8148422
• 摩尔折射率: 89.5389 cm^3
• 极化性: 29.864243 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2