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

• ChemBase编号: 384568
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12nc(nc(c1cnn2C)NCCCC(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)CCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H25N5O2/c1-6-23-12(22)8-7-9-17-13-11-10-18-21(5)14(11)20-15(19-13)16(2,3)4/h10H,6-9H2,1-5H3,(H,17,19,20)
• InChIKey: JFXSDUYTIBLRRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.485497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7300045
• LogD (pH = 7.4): 2.7301068
• Log P: 2.7301083
• 摩尔折射率: 101.7968 cm^3
• 极化性: 34.203033 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.54
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8