{[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-phenylcarbamate

• ChemBase编号: 86804
• 分子式: C13H10Cl2N4O2S
• 平均质量: 357.2151
• 单一同位素质量: 355.99015194
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)Nc1ccccc1)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)Nc1ccccc1
• InChI: InChI=1S/C13H10Cl2N4O2S/c1-22-12-18-10(14)9(11(15)19-12)7-16-21-13(20)17-8-5-3-2-4-6-8/h2-7H,1H3,(H,17,20)
• InChIKey: ARJGFFPJDGNLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-phenylcarbamate
• IUPAC传统名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-phenylcarbamate
• 别名: 5-({[(anilinocarbonyl)oxy]imino}methyl)-4,6-dichloro-2-(methylthio)pyrimidine

登记号

• MDL号: MFCD00833261
• PubChem SID: 162073920
• PubChem CID: 9583180

理论计算性质

• Acid pKa: 12.383227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.777756
• LogD (pH = 7.4): 4.777752
• Log P: 4.777756
• 摩尔折射率: 91.8484 cm^3
• 极化性: 33.35708 Å^3
• 极化表面积: 76.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true