6-tert-butyl-N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 352902
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c12c(nc(nc1N(Cc1c(CN(C)C)cccc1)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1nc(nc2c1cnn2C)C(C)(C)C)C)C
• InChI: InChI=1S/C21H30N6/c1-21(2,3)20-23-18(17-12-22-27(7)19(17)24-20)26(6)14-16-11-9-8-10-15(16)13-25(4)5/h8-12H,13-14H2,1-7H3
• InChIKey: ZBMWYDJWVIPTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-{2-[(dimethylamino)methyl]benzyl}-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3767064
• LogD (pH = 7.4): 3.131076
• Log P: 4.608794
• 摩尔折射率: 124.1302 cm^3
• 极化性: 42.716835 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6