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

• ChemBase编号: 686168
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(ncnn1CC)C(NC(=O)c1c(nc(nc1)COc1ccccc1)O)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C18H20N6O3/c1-3-24-16(20-11-21-24)12(2)22-17(25)14-9-19-15(23-18(14)26)10-27-13-7-5-4-6-8-13/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,19,23,26)
• InChIKey: XUZNSXWTHHALHH-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-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.563403
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.436216
• LogD (pH = 7.4): 2.4359694
• Log P: 2.436259
• 摩尔折射率: 110.8379 cm^3
• 极化性: 36.95987 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7