1,1,1-trifluoro-3-({[4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}methylidene)pentane-2,4-dione

• ChemBase编号: 95890
• 分子式: C11H11F3N4O2S
• 平均质量: 320.2908496
• 单一同位素质量: 320.05548127
• SMILES: n1c(nc(nc1SC)C)N/C=C(/C(=O)C(F)(F)F)\C(=O)C
• Canonical SMILES: CSc1nc(N/C=C(/C(=O)C(F)(F)F)\C(=O)C)nc(n1)C
• InChI: InChI=1S/C11H11F3N4O2S/c1-5(19)7(8(20)11(12,13)14)4-15-9-16-6(2)17-10(18-9)21-3/h4H,1-3H3,(H,15,16,17,18)
• InChIKey: ZSHYUMXPANGYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoro-3-({[4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}methylidene)pentane-2,4-dione
• IUPAC传统名: 1,1,1-trifluoro-3-({[4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}methylidene)pentane-2,4-dione
• 别名: 1,1,1-trifluoro-3-({[4-methyl-6-(methylthio)-1,3,5-triazin-2-yl]amino}methylidene)pentane-2,4-dione

登记号

• MDL号: MFCD09998123
• PubChem SID: 162082539
• PubChem CID: 5920405

理论计算性质

• Acid pKa: 9.48554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1688206
• LogD (pH = 7.4): 3.1654754
• Log P: 3.168904
• 摩尔折射率: 75.1852 cm^3
• 极化性: 26.005865 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true