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

• ChemBase编号: 829172
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12c(nc(nc1N(CCc1ncccc1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C19H19N7/c1-25(12-8-15-5-3-4-9-21-15)18-16-13-22-26(2)19(16)24-17(23-18)14-6-10-20-11-7-14/h3-7,9-11,13H,8,12H2,1-2H3
• InChIKey: PDEHCAMRIACVGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3767633
• LogD (pH = 7.4): 2.6226447
• Log P: 2.6269639
• 摩尔折射率: 122.5352 cm^3
• 极化性: 38.61769 Å^3
• 极化表面积: 72.62 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: 1.26
• LOG S: -1.5
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5