1,3-dicyclohexyl-2-((pyridin-2-yl)methyl)isourea | 1372712-40-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1,3-dicyclohexyl-2-((pyridin-2-yl)methyl)isourea
• 英文别名: pyiu(Cy)；pyridin-2-ylmethyl N,N'-dicyclohexylcarbamimidate
• CAS: 1372712-40-7；1372712-42-9
• 化学式: C₁₉H₂₉N₃O
• 分子量: 315.459
• InChiKey: HOUIKMBEEZLHHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,3-dicyclohexyl-2-((pyridin-2-yl)methyl)isourea 、 palladium diacetate 以 二氯甲烷 为溶剂， 以90%的产率得到Pd(OAc)2(pyiu(Cy))
  参考文献：
  名称：

  Synthesis and characterization of novel pyridine–isourea complexes of Pd(II)

  摘要：

  New neutral palladium(II) complexes having formula PdCl2(pyiu(Pr)), PdCl2(pyiu(Cy)), Pd(OCOCH3)(2)(pyiu(Pr)), Pd(OCOCH3)(2)(pyiu(Cy)), Pd(CH3)Cl(pyiu(Pr)) and Pd(CH3)(2)(pyiu(Pr)), where pyiu and pyiu(Cy) are the novel ligands 1,3-diisopropyl-2-((pyridin-2-yl)methyl)isourea and 1,3-dicyclohexy1-2-((pyridin-2-yl)methyl) isourea, were synthesized and characterized. These neutral ligands act as bidentate and coordinate the palladium center through the pyridine N-atom and one of the nitrogen atoms of the isourea dent, as deducted by variable-temperature NMR experiments and DFT calculations and observed by X-ray diffraction experiments on the complex PdCl2(pyiu(Cy)). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.02.014

文献信息

• Synthesis and characterization of novel pyridine–isourea complexes of Pd(II)
  作者：Marco Bortoluzzi、Gino Paolucci、Federica Sartor、Valerio Bertolasi

  DOI：10.1016/j.poly.2012.02.014

  日期：2012.4

  New neutral palladium(II) complexes having formula PdCl2(pyiu(Pr)), PdCl2(pyiu(Cy)), Pd(OCOCH3)(2)(pyiu(Pr)), Pd(OCOCH3)(2)(pyiu(Cy)), Pd(CH3)Cl(pyiu(Pr)) and Pd(CH3)(2)(pyiu(Pr)), where pyiu and pyiu(Cy) are the novel ligands 1,3-diisopropyl-2-((pyridin-2-yl)methyl)isourea and 1,3-dicyclohexy1-2-((pyridin-2-yl)methyl) isourea, were synthesized and characterized. These neutral ligands act as bidentate and coordinate the palladium center through the pyridine N-atom and one of the nitrogen atoms of the isourea dent, as deducted by variable-temperature NMR experiments and DFT calculations and observed by X-ray diffraction experiments on the complex PdCl2(pyiu(Cy)). (C) 2012 Elsevier Ltd. All rights reserved.