3-(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 534179
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C15H18N4O2S/c1-10-16-12-4-9-22-13(12)14(17-10)18-5-2-11(3-6-18)19-7-8-21-15(19)20/h4,9,11H,2-3,5-8H2,1H3
• InChIKey: PHLPXYLOLWLTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-[1-(2-methylthieno[3,2-d]pyrimidin-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): 2.3385816
• LogD (pH = 7.4): 2.4099443
• Log P: 2.410935
• 摩尔折射率: 84.4338 cm^3
• 极化性: 32.81261 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: 1.61
• LOG S: -4.41
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2