6-[3-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)ureido]hexanoic acid 2-(2-methylacryloyloxy)ethyl ester | 916484-33-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 6-[3-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)ureido]hexanoic acid 2-(2-methylacryloyloxy)ethyl ester
• 英文别名: 2-(2-methylprop-2-enoyloxy)ethyl 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoate
• CAS: 916484-33-8
• 化学式: C₁₈H₂₆N₄O₆
• 分子量: 394.428
• InChiKey: JBSXGRCNLSXIEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  28
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  135
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  甲基丙烯酸羟乙酯 、 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 DPTS 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以85%的产率得到6-[3-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)ureido]hexanoic acid 2-(2-methylacryloyloxy)ethyl ester
  参考文献：
  名称：

  Interplay of Fidelity, Binding Strength, and Structure in Supramolecular Polymers

  摘要：

  In studies of a supramolecular network of polymers formed by self-association of UPy or UG recognition units displayed along a poly(butyl methacrylate) (PBMA) backbone, it was unexpectedly found that the more weakly dimerizing (Kdimer approximately 200 M-1) UG unit produced more assembly than did the very strongly dimerizing UPy unit (Kdimer = 2 x 107 M-1). Likewise, in examining supramolecular blends mediated by the heterocomplexation of DAN and UPy, which occurs upon the mixing of polystyrene containing the DAN unit (PS-DAN) and PBMA-UPy, increasing the mol % of UPy did not produce increased viscosity. 1H NMR showed that both observations can be explained by the intramolecular recognition of UPy. Structural studies show that the length of the chain linking the UPy unit to the backbone is critical, with longer linkers favoring intermolecular dimers. An interplay of linker chain length, polymer Mw, recognition unit mol %, and fidelity determines the extent of network growth.

  DOI：

  10.1021/ja065469u

文献信息

• Interplay of Fidelity, Binding Strength, and Structure in Supramolecular Polymers
  作者：Taiho Park、Steven C. Zimmerman

  DOI：10.1021/ja065469u

  日期：2006.11.1

  In studies of a supramolecular network of polymers formed by self-association of UPy or UG recognition units displayed along a poly(butyl methacrylate) (PBMA) backbone, it was unexpectedly found that the more weakly dimerizing (Kdimer approximately 200 M-1) UG unit produced more assembly than did the very strongly dimerizing UPy unit (Kdimer = 2 x 107 M-1). Likewise, in examining supramolecular blends mediated by the heterocomplexation of DAN and UPy, which occurs upon the mixing of polystyrene containing the DAN unit (PS-DAN) and PBMA-UPy, increasing the mol % of UPy did not produce increased viscosity. 1H NMR showed that both observations can be explained by the intramolecular recognition of UPy. Structural studies show that the length of the chain linking the UPy unit to the backbone is critical, with longer linkers favoring intermolecular dimers. An interplay of linker chain length, polymer Mw, recognition unit mol %, and fidelity determines the extent of network growth.