ethyl 2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)acetate

• ChemBase编号: 605049
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12nc(nc(c1cnn2C)NCC(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C14H21N5O2/c1-6-21-10(20)8-15-11-9-7-16-19(5)12(9)18-13(17-11)14(2,3)4/h7H,6,8H2,1-5H3,(H,15,17,18)
• InChIKey: TVOLDUJWCBSECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)acetate
• IUPAC传统名: ethyl 2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)acetate
• 别名: ethyl N-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)glycinate

理论计算性质

JChem

• Acid pKa: 19.870499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.26502
• LogD (pH = 7.4): 2.2650282
• Log P: 2.2650282
• 摩尔折射率: 92.3424 cm^3
• 极化性: 30.527433 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.8
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6