1-methyl-6-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 514510
• 分子式: C13H11F3N6
• 平均质量: 308.2618496
• 单一同位素质量: 308.09972904
• SMILES: c12nc(nc(c1cnn2C)NCC(F)(F)F)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C13H11F3N6/c1-22-12-9(6-19-22)11(18-7-13(14,15)16)20-10(21-12)8-2-4-17-5-3-8/h2-6H,7H2,1H3,(H,18,20,21)
• InChIKey: BSTARMOHIDYSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-(pyridin-4-yl)-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-pyridin-4-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.093659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0843217
• LogD (pH = 7.4): 2.0863914
• Log P: 2.0864182
• 摩尔折射率: 97.1176 cm^3
• 极化性: 27.434362 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -3.03
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3