4-hydroxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 411113
• 分子式: C15H14N4O2S3
• 平均质量: 378.49226
• 单一同位素质量: 378.02788871
• SMILES: n1c(c(C(=O)NCc2nc(sc2)CSC)cnc1c1sccc1)O
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C15H14N4O2S3/c1-22-8-12-18-9(7-24-12)5-17-14(20)10-6-16-13(19-15(10)21)11-3-2-4-23-11/h2-4,6-7H,5,8H2,1H3,(H,17,20)(H,16,19,21)
• InChIKey: BGEGCNGWAJBFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.6657095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2766788
• LogD (pH = 7.4): 3.276503
• Log P: 3.2767322
• 摩尔折射率: 107.5125 cm^3
• 极化性: 36.965416 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.11
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6