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

• ChemBase编号: 729623
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)OCC1)C(C)(C)C
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H22N6O2/c1-15(2,3)13-18-11(10-9-17-20(4)12(10)19-13)16-5-6-21-7-8-23-14(21)22/h9H,5-8H2,1-4H3,(H,16,18,19)
• InChIKey: MLUZFEZTYZBXER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0528033
• LogD (pH = 7.4): 2.0529032
• Log P: 2.0529044
• 摩尔折射率: 98.685 cm^3
• 极化性: 32.796112 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.32
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5