1-({2-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one

• ChemBase编号: 392785
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12c(c(nc(n1)CCC)NCc1c(CN3C(=O)CCC3)cccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2ccccc2CN2CCCC2=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H26N6O/c1-3-7-18-24-20(17-13-23-26(2)21(17)25-18)22-12-15-8-4-5-9-16(15)14-27-11-6-10-19(27)28/h4-5,8-9,13H,3,6-7,10-12,14H2,1-2H3,(H,22,24,25)
• InChIKey: LLQYISHQZCNRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({2-[({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]phenyl}methyl)pyrrolidin-2-one
• 别名: 1-(2-{[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}benzyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.73344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6162813
• LogD (pH = 7.4): 2.74881
• Log P: 2.7507932
• 摩尔折射率: 122.5874 cm^3
• 极化性: 41.651535 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7