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

• ChemBase编号: 493638
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1c(nc(nc1)c1ccc(cc1)C)O)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12(2)25-11-21-23-16(25)10-24(4)19(27)15-9-20-17(22-18(15)26)14-7-5-13(3)6-8-14/h5-9,11-12H,10H2,1-4H3,(H,20,22,26)
• InChIKey: LZTNFUVKQZGKGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.784064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7641468
• LogD (pH = 7.4): 2.764087
• Log P: 2.7642627
• 摩尔折射率: 115.5155 cm^3
• 极化性: 38.688133 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.89
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5