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

• ChemBase编号: 454283
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(c(nc(n1)C)NCC1CN(C(=O)C1)C(C)C)cnn2C
• Canonical SMILES: CC(N1CC(CC1=O)CNc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)21-8-11(5-13(21)22)6-16-14-12-7-17-20(4)15(12)19-10(3)18-14/h7,9,11H,5-6,8H2,1-4H3,(H,16,18,19)
• InChIKey: WOKFEVRSRMADNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1-isopropylpyrrolidin-2-one
• 别名: 4-{[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1-isopropyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.286688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27872986
• LogD (pH = 7.4): 0.49294147
• Log P: 0.49649352
• 摩尔折射率: 97.3999 cm^3
• 极化性: 32.079216 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4