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

• ChemBase编号: 315400
• 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)C(NC(=O)c1c(nc(nc1)c1ccc(cc1)C)O)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-11(2)25-10-21-24-17(25)13(4)22-18(26)15-9-20-16(23-19(15)27)14-7-5-12(3)6-8-14/h5-11,13H,1-4H3,(H,22,26)(H,20,23,27)
• InChIKey: KZOJORXGRAPULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.78755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.053062
• LogD (pH = 7.4): 3.0529976
• Log P: 3.0531716
• 摩尔折射率: 115.1127 cm^3
• 极化性: 38.688057 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5