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

• ChemBase编号: 712783
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c12nc(nc(c1cnn2C)NCC(c1cc(ccc1)C)N(C)C)C(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)CNc1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C20H28N6/c1-13(2)18-23-19(16-11-22-26(6)20(16)24-18)21-12-17(25(4)5)15-9-7-8-14(3)10-15/h7-11,13,17H,12H2,1-6H3,(H,21,23,24)
• InChIKey: QOFQTKZNOBJPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-dimethyl-1-(3-methylphenyl)-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.168026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9084409
• LogD (pH = 7.4): 2.6467133
• Log P: 4.0024924
• 摩尔折射率: 119.5822 cm^3
• 极化性: 40.797928 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.4
• LOG S: -3.67
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6