3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(ethylsulfanyl)phenyl]urea

• ChemBase编号: 524081
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C(=O)(Nc1c(SCC)cccc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: CCSc1ccccc1NC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H20N4OS/c1-4-22-14-8-6-5-7-13(14)20-16(21)17-10-15-18-11(2)9-12(3)19-15/h5-9H,4,10H2,1-3H3,(H2,17,20,21)
• InChIKey: PXSLSPZKPXLQQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.543415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.827948
• LogD (pH = 7.4): 2.8282433
• Log P: 2.8282502
• 摩尔折射率: 92.0217 cm^3
• 极化性: 34.40244 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: 2.7
• LOG S: -3.81
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5