4-hydroxy-N-methyl-2-[(phenylsulfanyl)methyl]-N-(thian-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 644137
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: c1(C(=O)N(C2CCSCC2)C)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)CSc1ccccc1)C1CCSCC1
• InChI: InChI=1S/C18H21N3O2S2/c1-21(13-7-9-24-10-8-13)18(23)15-11-19-16(20-17(15)22)12-25-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,20,22)
• InChIKey: HCYHZTGSQURFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-[(phenylsulfanyl)methyl]-N-(thian-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-[(phenylsulfanyl)methyl]-N-(thian-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-[(phenylthio)methyl]-N-(tetrahydro-2H-thiopyran-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.618185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6083653
• LogD (pH = 7.4): 3.6081133
• Log P: 3.6083686
• 摩尔折射率: 105.3714 cm^3
• 极化性: 39.85054 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.59
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5