4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 624506
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cnc(nc1O)Cn1cncn1)C
• InChI: InChI=1S/C17H18N6O2S/c1-22(8-12-4-3-5-13(6-12)26-2)17(25)14-7-19-15(21-16(14)24)9-23-11-18-10-20-23/h3-7,10-11H,8-9H2,1-2H3,(H,19,21,24)
• InChIKey: VYOGMGDYOSYEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[3-(methylthio)benzyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.771109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4547713
• LogD (pH = 7.4): 2.4548047
• Log P: 2.454987
• 摩尔折射率: 113.4608 cm^3
• 极化性: 37.466614 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.19
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6