1-(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 691656
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H21N7/c1-10-7-11(2)23(19-10)13-5-6-22(8-13)16-14-12(3)20-21(4)15(14)17-9-18-16/h7,9,13H,5-6,8H2,1-4H3
• InChIKey: CUDZFBKFXLAALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-1,3-dimethyl-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): 0.43793985
• LogD (pH = 7.4): 1.179529
• Log P: 1.2065213
• 摩尔折射率: 112.5398 cm^3
• 极化性: 33.340992 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -4.14
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2