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

• ChemBase编号: 456385
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12nc(nc(c1cnn2C)NCc1n(ccn1)CCC)c1ccncc1
• Canonical SMILES: CCCn1ccnc1CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H20N8/c1-3-9-26-10-8-20-15(26)12-21-17-14-11-22-25(2)18(14)24-16(23-17)13-4-6-19-7-5-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,21,23,24)
• InChIKey: RIOVTEONDOPGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.764667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.393307
• LogD (pH = 7.4): 1.9368759
• Log P: 1.9540881
• 摩尔折射率: 122.7312 cm^3
• 极化性: 38.15983 Å^3
• 极化表面积: 86.34 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: 0.34
• LOG S: -3.34
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6