N-[1-(2,5-difluorophenyl)cyclopropyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 417542
• 分子式: C16H15F2N5
• 平均质量: 315.3206064
• 单一同位素质量: 315.12955195
• SMILES: C1(c2c(ccc(c2)F)F)(Nc2c3c(nc(n2)C)n(nc3)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)Nc1nc(C)nc2c1cnn2C)F
• InChI: InChI=1S/C16H15F2N5/c1-9-20-14(11-8-19-23(2)15(11)21-9)22-16(5-6-16)12-7-10(17)3-4-13(12)18/h3-4,7-8H,5-6H2,1-2H3,(H,20,21,22)
• InChIKey: RSPPOEGTSAHLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.134876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7901232
• LogD (pH = 7.4): 2.790355
• Log P: 2.790358
• 摩尔折射率: 95.1839 cm^3
• 极化性: 30.619389 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.53
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3