(5S)-4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,2,2,5-tetramethylpiperazine

• ChemBase编号: 658460
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(c2c(n(nc2C)C)ncn1)N1CC(N(C[C@@H]1C)C)(C)C
• Canonical SMILES: C[C@H]1CN(C)C(CN1c1ncnc2c1c(C)nn2C)(C)C
• InChI: InChI=1S/C15H24N6/c1-10-7-19(5)15(3,4)8-21(10)14-12-11(2)18-20(6)13(12)16-9-17-14/h9-10H,7-8H2,1-6H3/t10-/m0/s1
• InChIKey: YCOIKBGJSPCVAQ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (5S)-4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,2,2,5-tetramethylpiperazine
• IUPAC传统名: (5S)-4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1,2,2,5-tetramethylpiperazine
• 别名: 1,3-dimethyl-4-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2459512
• LogD (pH = 7.4): 0.6395877
• Log P: 1.6586533
• 摩尔折射率: 96.7655 cm^3
• 极化性: 32.381012 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 1