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

• ChemBase编号: 639732
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-13(9-21-23(12)2)8-20-17(24)15-10-19-16(22-18(15)25)11-26-14-6-4-3-5-7-14/h3-7,9-10H,8,11H2,1-2H3,(H,20,24)(H,19,22,25)
• InChIKey: UHLHBMPXRPGJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.7873778
• LogD (pH = 7.4): 2.7873614
• Log P: 2.7876208
• 摩尔折射率: 114.6873 cm^3
• 极化性: 38.24762 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.615561
• 质子受体: 5
• 质子供体: 2