4-hydroxy-2-[(phenylsulfanyl)methyl]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 531739
• 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)NCCCn1ncnc1
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCCCn1cncn1
• InChI: InChI=1S/C17H18N6O2S/c24-16(19-7-4-8-23-12-18-11-21-23)14-9-20-15(22-17(14)25)10-26-13-5-2-1-3-6-13/h1-3,5-6,9,11-12H,4,7-8,10H2,(H,19,24)(H,20,22,25)
• InChIKey: GQBFEBPURPBPKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.623557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0169017
• LogD (pH = 7.4): 2.016899
• Log P: 2.017154
• 摩尔折射率: 113.0535 cm^3
• 极化性: 37.548317 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.8
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 8