N-[(5-fluoro-2-methylphenyl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 596059
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c12nc(nc(c1cnn2C)NCc1c(ccc(c1)F)C)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)CNc1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C17H20FN5/c1-10(2)15-21-16(14-9-20-23(4)17(14)22-15)19-8-12-7-13(18)6-5-11(12)3/h5-7,9-10H,8H2,1-4H3,(H,19,21,22)
• InChIKey: MTAYNGOJRNMDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(5-fluoro-2-methylbenzyl)-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.709866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0877504
• LogD (pH = 7.4): 4.0878835
• Log P: 4.0878854
• 摩尔折射率: 102.1093 cm^3
• 极化性: 33.387157 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.24
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4