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

• ChemBase编号: 502909
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)OCC1)c1ccncc1
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H17N7O2/c1-22-15-12(10-19-22)14(18-6-7-23-8-9-25-16(23)24)20-13(21-15)11-2-4-17-5-3-11/h2-5,10H,6-9H2,1H3,(H,18,20,21)
• InChIKey: JCGCOHMVGGCEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{[1-methyl-6-(4-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: 18.384064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8848275
• LogD (pH = 7.4): 0.88690466
• Log P: 0.8869312
• 摩尔折射率: 113.6124 cm^3
• 极化性: 34.873257 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: -0.68
• LOG S: -2.4
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5