N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 458927
• 分子式: C12H14N4O2S2
• 平均质量: 310.39516
• 单一同位素质量: 310.05581771
• SMILES: c1(nc(sc1)SC)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: CSc1scc(n1)C(=O)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C12H14N4O2S2/c1-7-14-8(5-10(17)15-7)3-4-13-11(18)9-6-20-12(16-9)19-2/h5-6H,3-4H2,1-2H3,(H,13,18)(H,14,15,17)
• InChIKey: LYWOHHZNPKCJPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.288227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6292224
• LogD (pH = 7.4): 0.6243465
• Log P: 0.629288
• 摩尔折射率: 80.4183 cm^3
• 极化性: 29.825998 Å^3
• 极化表面积: 83.45 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: 2
• Log P: 0.28
• LOG S: -3.01
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5