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

• ChemBase编号: 830487
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(C(=O)N(CCSc2ccccc2)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cn1cncn1)CCSc1ccccc1
• InChI: InChI=1S/C17H18N6O2S/c1-22(7-8-26-13-5-3-2-4-6-13)17(25)14-9-19-15(21-16(14)24)10-23-12-18-11-20-23/h2-6,9,11-12H,7-8,10H2,1H3,(H,19,21,24)
• InChIKey: CYVQWOIZYMCXHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.774568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.262989
• LogD (pH = 7.4): 2.2630236
• Log P: 2.2632046
• 摩尔折射率: 113.1404 cm^3
• 极化性: 37.4719 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 0.21
• LOG S: -3.39
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7