4-[1-(1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 397285
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c12c(nc(nc1N1CCC(C(N3CCOCC3)C)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C21H34N6O/c1-15(26-10-12-28-13-11-26)16-6-8-27(9-7-16)19-17-14-22-25(5)18(17)23-20(24-19)21(2,3)4/h14-16H,6-13H2,1-5H3
• InChIKey: GRQSQPKRHAGYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]morpholine
• 别名: 6-tert-butyl-1-methyl-4-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-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): 0.7338647
• LogD (pH = 7.4): 2.5631046
• Log P: 3.531323
• 摩尔折射率: 124.7373 cm^3
• 极化性: 43.395157 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.0
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4