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

• ChemBase编号: 822198
• 分子式: C12H17N7O
• 平均质量: 275.30968
• 单一同位素质量: 275.1494582
• SMILES: n1c2c(c(nc1N)NCC1CN(C(=O)C1)CC)cn[nH]2
• Canonical SMILES: CCN1CC(CC1=O)CNc1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C12H17N7O/c1-2-19-6-7(3-9(19)20)4-14-10-8-5-15-18-11(8)17-12(13)16-10/h5,7H,2-4,6H2,1H3,(H4,13,14,15,16,17,18)
• InChIKey: QJEQNACPUMAWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.954865
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.85806364
• LogD (pH = 7.4): -0.866408
• Log P: -0.8533422
• 摩尔折射率: 77.7871 cm^3
• 极化性: 27.87831 Å^3
• 极化表面积: 112.82 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: 3
• Log P: 0.83
• LOG S: -1.91
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 4