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

• ChemBase编号: 362407
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(c(nc(n1)CC)NC(c1ccc(cc1)C)c1ccncc1)cnn2C
• Canonical SMILES: CCc1nc(NC(c2ccc(cc2)C)c2ccncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H22N6/c1-4-18-24-20(17-13-23-27(3)21(17)25-18)26-19(16-9-11-22-12-10-16)15-7-5-14(2)6-8-15/h5-13,19H,4H2,1-3H3,(H,24,25,26)
• InChIKey: RSGIOYFPJUAIQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7250028
• LogD (pH = 7.4): 3.953643
• Log P: 3.9570372
• 摩尔折射率: 119.4443 cm^3
• 极化性: 40.59179 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.93
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5