4,6-dichloro-2-(methylsulfanyl)-5-[(2-phenylhydrazin-1-ylidene)methyl]pyrimidine

• ChemBase编号: 86799
• 分子式: C12H10Cl2N4S
• 平均质量: 313.2056
• 单一同位素质量: 312.0003227
• SMILES: n1c(nc(c(c1Cl)/C=N/Nc1ccccc1)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/Nc1ccccc1
• InChI: InChI=1S/C12H10Cl2N4S/c1-19-12-16-10(13)9(11(14)17-12)7-15-18-8-5-3-2-4-6-8/h2-7,18H,1H3
• InChIKey: VZSIINLUGQOPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dichloro-2-(methylsulfanyl)-5-[(2-phenylhydrazin-1-ylidene)methyl]pyrimidine
• IUPAC传统名: 4,6-dichloro-2-(methylsulfanyl)-5-[(2-phenylhydrazin-1-ylidene)methyl]pyrimidine
• 别名: 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxaldehyde 5-phenylhydrazone

登记号

• MDL号: MFCD00833239
• PubChem SID: 162073915
• PubChem CID: 9583174

理论计算性质

• Acid pKa: 15.983493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8322506
• LogD (pH = 7.4): 4.8325257
• Log P: 4.832549
• 摩尔折射率: 85.4811 cm^3
• 极化性: 30.677322 Å^3
• 极化表面积: 50.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true