4-hydroxy-2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 445463
• 分子式: C13H12F3N5O2
• 平均质量: 327.2618896
• 单一同位素质量: 327.09430931
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2cnc(nc2O)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N5O2/c1-6-3-9(13(14,15)16)21-10(19-6)5-18-11(22)8-4-17-7(2)20-12(8)23/h3-4H,5H2,1-2H3,(H,18,22)(H,17,20,23)
• InChIKey: UKUJOXUCAKFJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.301752
• LogD (pH = 7.4): 2.3016405
• Log P: 2.3017647
• 摩尔折射率: 74.597 cm^3
• 极化性: 26.58402 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.2
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4