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

• ChemBase编号: 496838
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c12c(nc(nc1N(CCN(C)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(CCN(c1nc(nc2c1cnn2C)c1ccncc1)C)C
• InChI: InChI=1S/C16H21N7/c1-21(2)9-10-22(3)15-13-11-18-23(4)16(13)20-14(19-15)12-5-7-17-8-6-12/h5-8,11H,9-10H2,1-4H3
• InChIKey: RFZSKSWLSJXEAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2731153
• LogD (pH = 7.4): 0.4784383
• Log P: 1.7858666
• 摩尔折射率: 113.9214 cm^3
• 极化性: 35.20764 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.77
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5