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

• ChemBase编号: 95877
• 分子式: C14H11F3N4O2S2
• 平均质量: 388.3879496
• 单一同位素质量: 388.02755227
• SMILES: n1c(nc(nc1SC)C)N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1
• Canonical SMILES: CSc1nc(N/C=C(\C(=O)C(F)(F)F)/C(=O)c2cccs2)nc(n1)C
• InChI: InChI=1S/C14H11F3N4O2S2/c1-7-19-12(21-13(20-7)24-2)18-6-8(11(23)14(15,16)17)10(22)9-4-3-5-25-9/h3-6H,1-2H3,(H,18,19,20,21)
• InChIKey: XCZVALBXVNFVAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00102947
• PubChem SID: 162082526
• PubChem CID: 71299611

理论计算性质

• Acid pKa: 9.431215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2868977
• LogD (pH = 7.4): 4.283113
• Log P: 4.2869964
• 摩尔折射率: 92.3411 cm^3
• 极化性: 32.38246 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