3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase编号: 488180
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C(=O)(Nc1c(SC)cccc1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CSc1ccccc1NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H20N4OS/c1-11-10-12(2)19-15(18-11)8-9-17-16(21)20-13-6-4-5-7-14(13)22-3/h4-7,10H,8-9H2,1-3H3,(H2,17,20,21)
• InChIKey: TVIZLKADBHFHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[2-(methylsulfanyl)phenyl]urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-[2-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.5926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7832127
• LogD (pH = 7.4): 2.7839634
• Log P: 2.7839758
• 摩尔折射率: 91.9233 cm^3
• 极化性: 34.403034 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.51
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5