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

• ChemBase编号: 86802
• 分子式: C14H11Cl2N3O2S
• 平均质量: 356.22704
• 单一同位素质量: 354.99490297
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)c1ccc(cc1)C)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H11Cl2N3O2S/c1-8-3-5-9(6-4-8)13(20)21-17-7-10-11(15)18-14(22-2)19-12(10)16/h3-7H,1-2H3
• InChIKey: CKCOAOJFXPWOBE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00833253
• PubChem SID: 162073918
• PubChem CID: 9583177

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.437653
• LogD (pH = 7.4): 5.437653
• Log P: 5.437653
• 摩尔折射率: 92.4283 cm^3
• 极化性: 33.935337 Å^3
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false