3-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 525225
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCN1C(=O)OCC1)C1CNCCC1
• Canonical SMILES: O=C1OCCN1CCNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O4S/c1-25(22,23)12-10-18-14(17-5-6-20-7-8-24-15(20)21)19-13(12)11-3-2-4-16-9-11/h10-11,16H,2-9H2,1H3,(H,17,18,19)
• InChIKey: QTNOVOXWCBXTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]amino}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.03474
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0090103
• LogD (pH = 7.4): -2.7550478
• Log P: -0.8742313
• 摩尔折射率: 93.6797 cm^3
• 极化性: 36.095196 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.47
• LOG S: -0.94
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 6