3-[2-({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 471594
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(nc(nc2c1CNC2)C)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNc1nc(C)nc2c1CNC2
• InChI: InChI=1S/C12H17N5O2/c1-8-15-10-7-13-6-9(10)11(16-8)14-2-3-17-4-5-19-12(17)18/h13H,2-7H2,1H3,(H,14,15,16)
• InChIKey: QRDWAQDUDXQDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-{2-[(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.149437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9884226
• LogD (pH = 7.4): -0.3865386
• Log P: -0.07384262
• 摩尔折射率: 71.0793 cm^3
• 极化性: 26.35174 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -0.58
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4