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

• ChemBase编号: 95889
• 分子式: C13H13F3N4O2S
• 平均质量: 346.3281296
• 单一同位素质量: 346.07113134
• SMILES: n1c(nc(nc1C1CC1)SC)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)C1CC1
• InChI: InChI=1S/C13H13F3N4O2S/c1-6(21)8(9(22)13(14,15)16)5-17-11-18-10(7-3-4-7)19-12(20-11)23-2/h5,7H,3-4H2,1-2H3,(H,17,18,19,20)
• InChIKey: FYYSPTKUBJCAML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00206640
• PubChem SID: 162082538
• PubChem CID: 2780590

理论计算性质

• Acid pKa: 9.477046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8840346
• LogD (pH = 7.4): 3.8806052
• Log P: 3.8841012
• 摩尔折射率: 82.5844 cm^3
• 极化性: 28.911963 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true