{[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(3-methylphenyl)carbamate

• ChemBase编号: 86806
• 分子式: C14H12Cl2N4O2S
• 平均质量: 371.24168
• 单一同位素质量: 370.005802
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)Nc1cccc(c1)C)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C14H12Cl2N4O2S/c1-8-4-3-5-9(6-8)18-14(21)22-17-7-10-11(15)19-13(23-2)20-12(10)16/h3-7H,1-2H3,(H,18,21)
• InChIKey: ZQSSUCSUKHNWAK-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-(3-methylphenyl)carbamate
• IUPAC传统名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-(3-methylphenyl)carbamate
• 别名: 4,6-dichloro-2-(methylthio)-5-({[(3-toluidinocarbonyl)oxy]imino}methyl)pyrimidine

登记号

• MDL号: MFCD00833263
• PubChem SID: 162073922
• PubChem CID: 9583184

理论计算性质

• Acid pKa: 12.38525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.2911773
• LogD (pH = 7.4): 5.2911735
• Log P: 5.2911777
• 摩尔折射率: 96.8896 cm^3
• 极化性: 35.109978 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: false