3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione

• ChemBase编号: 95887
• 分子式: C11H9ClF3N3O2
• 平均质量: 307.6562696
• 单一同位素质量: 307.03353888
• SMILES: n1c(nc(cc1Cl)C)N/C=C(/C(=O)C(F)(F)F)\C(=O)C
• Canonical SMILES: Cc1nc(N/C=C(/C(=O)C(F)(F)F)\C(=O)C)nc(c1)Cl
• InChI: InChI=1S/C11H9ClF3N3O2/c1-5-3-8(12)18-10(17-5)16-4-7(6(2)19)9(20)11(13,14)15/h3-4H,1-2H3,(H,16,17,18)
• InChIKey: HCPDZQTWTWHVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione
• IUPAC传统名: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione
• 别名: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylene}-1,1,1-trifluoropentane-2,4-dione

登记号

• MDL号: MFCD01763861
• PubChem SID: 162082536
• PubChem CID: 2780586

理论计算性质

• Acid pKa: 9.589384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4656026
• LogD (pH = 7.4): 2.4638555
• Log P: 2.4665272
• 摩尔折射率: 68.5142 cm^3
• 极化性: 23.991426 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true