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

• ChemBase编号: 718512
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12nc(nc(c1cnn2C)NCc1c(nc(cc1C)C)OC)c1ccncc1
• Canonical SMILES: COc1nc(C)cc(c1CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H21N7O/c1-12-9-13(2)24-20(28-4)15(12)10-22-18-16-11-23-27(3)19(16)26-17(25-18)14-5-7-21-8-6-14/h5-9,11H,10H2,1-4H3,(H,22,25,26)
• InChIKey: NXNAXKAHZNZVPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.266449
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7333403
• LogD (pH = 7.4): 2.7617345
• Log P: 2.7621071
• 摩尔折射率: 130.5326 cm^3
• 极化性: 41.05242 Å^3
• 极化表面积: 90.64 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: 1
• Log P: 1.49
• LOG S: -3.21
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5