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

• ChemBase编号: 457605
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(ncnn1CC)C(NC(=O)c1c(nc(nc1)c1ccc(cc1)C)O)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H20N6O2/c1-4-24-16(20-10-21-24)12(3)22-17(25)14-9-19-15(23-18(14)26)13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3,(H,22,25)(H,19,23,26)
• InChIKey: TUDBFSWASDRZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.787906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.291223
• LogD (pH = 7.4): 3.2910929
• Log P: 3.291266
• 摩尔折射率: 120.7037 cm^3
• 极化性: 36.84211 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5