ethyl 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 785607
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(nc(nc1N1CCC(C(=O)OCC)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-24-17(23)12-6-8-22(9-7-12)16-13-10-18-21(4)15(13)19-14(20-16)11(2)3/h10-12H,5-9H2,1-4H3
• InChIKey: SDIFZZGMZUDBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxylate
• 别名: ethyl 1-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7787132
• LogD (pH = 7.4): 2.8536818
• Log P: 2.8547275
• 摩尔折射率: 104.3735 cm^3
• 极化性: 35.318108 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5