(5S)-1,2,2,5-tetramethyl-4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 441276
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c2c(n(nc2C)C)nc(n1)C)N1CC(N(C[C@@H]1C)C)(C)C
• Canonical SMILES: Cc1nc(N2CC(C)(C)N(C[C@@H]2C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H26N6/c1-10-8-20(6)16(4,5)9-22(10)15-13-11(2)19-21(7)14(13)17-12(3)18-15/h10H,8-9H2,1-7H3/t10-/m0/s1
• InChIKey: YHIKBAYDUXGNTM-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (5S)-1,2,2,5-tetramethyl-4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: (5S)-1,2,2,5-tetramethyl-4-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 1,3,6-trimethyl-4-[(2S)-2,4,5,5-tetramethyl-1-piperazinyl]-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): -0.63707525
• LogD (pH = 7.4): 1.1515762
• Log P: 2.179426
• 摩尔折射率: 101.3899 cm^3
• 极化性: 34.143974 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: 1.3
• LOG S: -1.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 1