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

• ChemBase编号: 850116
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCCc1ncnn1C
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCCc1ncnn1C
• InChI: InChI=1S/C17H18N6O2S/c1-23-15(20-11-21-23)7-8-18-16(24)13-9-19-14(22-17(13)25)10-26-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,18,24)(H,19,22,25)
• InChIKey: IDYIYQDVHKVMRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.623098
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.262135
• LogD (pH = 7.4): 2.261988
• Log P: 2.2622411
• 摩尔折射率: 112.7381 cm^3
• 极化性: 37.469822 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7