3-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 633357
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(c(c(ncn1)C)C)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C14H20N4O2/c1-10-11(2)15-9-16-13(10)17-5-3-12(4-6-17)18-7-8-20-14(18)19/h9,12H,3-8H2,1-2H3
• InChIKey: NIURVIXKGBZGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6234755
• LogD (pH = 7.4): 1.0875283
• Log P: 1.098495
• 摩尔折射率: 76.474 cm^3
• 极化性: 28.416836 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.86
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2