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

• ChemBase编号: 409801
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12nc(nc(c1cnn2C)NC(CC(=O)OCC)C)C(C)(C)C
• Canonical SMILES: CCOC(=O)CC(Nc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-7-23-12(22)8-10(2)18-13-11-9-17-21(6)14(11)20-15(19-13)16(3,4)5/h9-10H,7-8H2,1-6H3,(H,18,19,20)
• InChIKey: GAEDHDJZKKZURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)butanoate
• IUPAC传统名: ethyl 3-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)butanoate
• 别名: ethyl 3-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8662202
• LogD (pH = 7.4): 2.866302
• Log P: 2.8663032
• 摩尔折射率: 101.4606 cm^3
• 极化性: 34.202236 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.55
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7