4-hydrazinyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 96675
• 分子式: C7H9F3N4
• 平均质量: 206.1683696
• 单一同位素质量: 206.07793097
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)NN
• Canonical SMILES: NNc1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C7H9F3N4/c1-3-4(2)12-6(7(8,9)10)13-5(3)14-11/h11H2,1-2H3,(H,12,13,14)
• InChIKey: VCIGPLAPDJQMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-hydrazinyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-hydrazino-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

登记号

• MDL号: MFCD02180809
• PubChem SID: 162083324
• PubChem CID: 2781893

理论计算性质

• Acid pKa: 19.319656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2803063
• LogD (pH = 7.4): 2.2850013
• Log P: 2.2850616
• 摩尔折射率: 48.0098 cm^3
• 极化性: 15.982325 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true