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

• ChemBase编号: 568831
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: c12nc(nc(c1cnn2C)N[C@@H](C(F)(F)F)C(C)C)c1ccncc1
• Canonical SMILES: CC([C@H](C(F)(F)F)Nc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C16H17F3N6/c1-9(2)12(16(17,18)19)22-14-11-8-21-25(3)15(11)24-13(23-14)10-4-6-20-7-5-10/h4-9,12H,1-3H3,(H,22,23,24)/t12-/m1/s1
• InChIKey: ODMFCVDPZRJADX-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.596865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3689291
• LogD (pH = 7.4): 3.3709955
• Log P: 3.3710222
• 摩尔折射率: 110.532 cm^3
• 极化性: 32.89074 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.31
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5