4-hydroxy-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 447735
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(ncnn1C)C(NC(=O)c1c(nc(nc1)c1ccc(cc1)C)O)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-12(2)9-16(18-22-11-23-26(18)4)24-19(27)15-10-21-17(25-20(15)28)14-7-5-13(3)6-8-14/h5-8,10-12,16H,9H2,1-4H3,(H,24,27)(H,21,25,28)
• InChIKey: MZBLAQVJHQNMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.787608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.162816
• LogD (pH = 7.4): 4.162688
• Log P: 4.162861
• 摩尔折射率: 129.6287 cm^3
• 极化性: 40.51779 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6