2-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholin-2-yl)ethan-1-amine

• ChemBase编号: 573095
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H26N6O/c1-16(2,3)15-19-13-12(9-18-21(13)4)14(20-15)22-7-8-23-11(10-22)5-6-17/h9,11H,5-8,10,17H2,1-4H3
• InChIKey: OAYSOCQIJGRUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}morpholin-2-yl)ethanamine
• 别名: 2-[4-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-morpholinyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2032968
• LogD (pH = 7.4): -0.61218363
• Log P: 1.9931575
• 摩尔折射率: 102.5348 cm^3
• 极化性: 34.918163 Å^3
• 极化表面积: 82.09 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: 1
• Log P: -0.42
• LOG S: -1.47
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 4