(5S)-4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,2,2,5-tetramethylpiperazine

• ChemBase编号: 768788
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c2c(nc(n1)c1ncccc1)n(nc2C)C)N1CC(N(C[C@@H]1C)C)(C)C
• Canonical SMILES: C[C@H]1CN(C)C(CN1c1nc(nc2c1c(C)nn2C)c1ccccn1)(C)C
• InChI: InChI=1S/C20H27N7/c1-13-11-25(5)20(3,4)12-27(13)19-16-14(2)24-26(6)18(16)22-17(23-19)15-9-7-8-10-21-15/h7-10,13H,11-12H2,1-6H3/t13-/m0/s1
• InChIKey: HJMAMDAEZFSHRQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,2,2,5-tetramethylpiperazine
• IUPAC传统名: (5S)-4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,2,2,5-tetramethylpiperazine
• 别名: 1,3-dimethyl-6-pyridin-2-yl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19294532
• LogD (pH = 7.4): 1.9601979
• Log P: 3.1761115
• 摩尔折射率: 129.6477 cm^3
• 极化性: 41.77903 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.96
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2