4-hydrazinyl-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 271772
• 分子式: C10H8F3N5
• 平均质量: 255.1992296
• 单一同位素质量: 255.07317994
• SMILES: c1(nc(cc(n1)C(F)(F)F)NN)c1cnccc1
• Canonical SMILES: NNc1nc(nc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C10H8F3N5/c11-10(12,13)7-4-8(18-14)17-9(16-7)6-2-1-3-15-5-6/h1-5H,14H2,(H,16,17,18)
• InChIKey: RCEAZOTXNQTCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinyl-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-hydrazinyl-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine
• 别名: 4-hydrazinyl-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine

登记号

• MDL号: MFCD18838666
• PubChem SID: 164327682
• PubChem CID: 54592654

理论计算性质

• Acid pKa: 18.801899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3689144
• LogD (pH = 7.4): 2.3944929
• Log P: 2.3948271
• 摩尔折射率: 71.5984 cm^3
• 极化性: 21.646845 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.787

产品相关信息

• 纯度: 95%