N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 576164
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12nc(nc(c1cnn2C)NC(c1c([nH]nc1C)C)C)c1ccncc1
• Canonical SMILES: CC(c1c(C)n[nH]c1C)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H20N8/c1-10(15-11(2)24-25-12(15)3)21-17-14-9-20-26(4)18(14)23-16(22-17)13-5-7-19-8-6-13/h5-10H,1-4H3,(H,24,25)(H,21,22,23)
• InChIKey: QJBLAZOIKCELSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.006831
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9351193
• LogD (pH = 7.4): 1.939875
• Log P: 1.9399359
• 摩尔折射率: 124.1275 cm^3
• 极化性: 38.073643 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.45
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4