N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 794624
• 分子式: C12H14N4O2S2
• 平均质量: 310.39516
• 单一同位素质量: 310.05581771
• SMILES: c1(=O)n(CC(=O)NCc2nc(sc2)CSC)cccn1
• Canonical SMILES: CSCc1nc(cs1)CNC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C12H14N4O2S2/c1-19-8-11-15-9(7-20-11)5-14-10(17)6-16-4-2-3-13-12(16)18/h2-4,7H,5-6,8H2,1H3,(H,14,17)
• InChIKey: ZGEBQUZCWOIZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.064425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32668638
• LogD (pH = 7.4): -0.32663792
• Log P: -0.32663646
• 摩尔折射率: 78.9987 cm^3
• 极化性: 30.003708 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.4
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6