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

• ChemBase编号: 95876
• 分子式: C16H13F3N4O2S2
• 平均质量: 414.4252296
• 单一同位素质量: 414.04320234
• SMILES: n1c(nc(nc1N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1)SC)C1CC1
• Canonical SMILES: CSc1nc(N/C=C(\C(=O)C(F)(F)F)/C(=O)c2cccs2)nc(n1)C1CC1
• InChI: InChI=1S/C16H13F3N4O2S2/c1-26-15-22-13(8-4-5-8)21-14(23-15)20-7-9(12(25)16(17,18)19)11(24)10-3-2-6-27-10/h2-3,6-8H,4-5H2,1H3,(H,20,21,22,23)
• InChIKey: TYWXRRJYGUKJBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09998121
• PubChem SID: 162082525
• PubChem CID: 2780565

理论计算性质

• Acid pKa: 9.422797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.00211
• LogD (pH = 7.4): 4.9982347
• Log P: 5.0021935
• 摩尔折射率: 99.7403 cm^3
• 极化性: 35.29731 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false