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

• ChemBase编号: 705447
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12c(c(nc(n2)C)N(CC2CN(C(=O)C2)CC)C)c(nn1C)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H24N6O/c1-6-22-9-12(7-13(22)23)8-20(4)15-14-10(2)19-21(5)16(14)18-11(3)17-15/h12H,6-9H2,1-5H3
• InChIKey: JPJRGOSKZFXHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({trimethylpyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[methyl(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8169051
• LogD (pH = 7.4): 0.9308527
• Log P: 0.93251836
• 摩尔折射率: 101.8074 cm^3
• 极化性: 33.837715 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.02
• LOG S: -2.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4