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

• ChemBase编号: 756791
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1cnc(nc1O)CSc1ccccc1)C
• InChI: InChI=1S/C17H17N5O3S/c1-11-19-14(21-25-11)9-22(2)17(24)13-8-18-15(20-16(13)23)10-26-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,18,20,23)
• InChIKey: GISPQGYZUNDFLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6143675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0277214
• LogD (pH = 7.4): 3.0274673
• Log P: 3.0277247
• 摩尔折射率: 100.0984 cm^3
• 极化性: 36.68352 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.37
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6