4-hydroxy-N,N-dimethyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 648179
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(C)C
• InChI: InChI=1S/C14H15N3O2/c1-9-4-6-10(7-5-9)12-15-8-11(13(18)16-12)14(19)17(2)3/h4-8H,1-3H3,(H,15,16,18)
• InChIKey: VIJPJPHYHDWSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,N-dimethyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,N-dimethyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N,N-dimethyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.793674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1436365
• LogD (pH = 7.4): 3.1434696
• Log P: 3.14364
• 摩尔折射率: 84.3408 cm^3
• 极化性: 27.70462 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.93
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2