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

• ChemBase编号: 705190
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: c12nc(nc(c1cnn2C)NCC(c1c(C)cccc1)N(C)C)c1ccncc1
• Canonical SMILES: CN(C(c1ccccc1C)CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C22H25N7/c1-15-7-5-6-8-17(15)19(28(2)3)14-24-21-18-13-25-29(4)22(18)27-20(26-21)16-9-11-23-12-10-16/h5-13,19H,14H2,1-4H3,(H,24,26,27)
• InChIKey: DMDUOSOJBOCNGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.958088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31175348
• LogD (pH = 7.4): 2.045694
• Log P: 3.4264333
• 摩尔折射率: 139.0106 cm^3
• 极化性: 44.743748 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.84
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6