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

• ChemBase编号: 792344
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12c(nc(nc1N(CC(N1CCOCC1)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CC(N1CCOCC1)CN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H25N7O/c1-14(26-8-10-27-11-9-26)13-24(2)18-16-12-21-25(3)19(16)23-17(22-18)15-4-6-20-7-5-15/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: ZIWAKSQWIZEYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.24012001
• LogD (pH = 7.4): 1.7084279
• Log P: 1.9037696
• 摩尔折射率: 127.4147 cm^3
• 极化性: 40.690838 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.91
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5