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

• ChemBase编号: 721461
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: n1c(c(C(=O)NCc2nc(sc2)CSC)cnc1C(C)(C)C)O
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H20N4O2S2/c1-15(2,3)14-17-6-10(13(21)19-14)12(20)16-5-9-7-23-11(18-9)8-22-4/h6-7H,5,8H2,1-4H3,(H,16,20)(H,17,19,21)
• InChIKey: WUQKIMZZMLAJQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.877103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5692537
• LogD (pH = 7.4): 3.5691664
• Log P: 3.5693076
• 摩尔折射率: 93.5383 cm^3
• 极化性: 35.29041 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: 2.26
• LOG S: -3.7
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6