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

• ChemBase编号: 361844
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCN1C(=O)OCC1)c(nn2C)C
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H19N7O2/c1-11-13-15(19-7-8-24-9-10-26-17(24)25)20-14(12-5-3-4-6-18-12)21-16(13)23(2)22-11/h3-6H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: RHMCEDCEMPRDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.055447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.474637
• LogD (pH = 7.4): 1.4747704
• Log P: 1.4747721
• 摩尔折射率: 117.8319 cm^3
• 极化性: 36.64034 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.05
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5