2-methyl-3-{[(3-methyl-5-oxo-1-phenylpyrazole-4-ylidene)methyl]amino}quinazoline-4-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 2-methyl-3-{[(3-methyl-5-oxo-1-phenylpyrazole-4-ylidene)methyl]amino}quinazoline-4-one
• 英文别名: 2-methyl-3-{[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]amino}quinazolin-4-one；2-methyl-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methylamino]quinazolin-4-one
• 化学式: C₂₀H₁₇N₅O₂
• 分子量: 359.387
• InChiKey: DYBDENPZSYODOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.56
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  79.59
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-methyl-3-{[(3-methyl-5-oxo-1-phenylpyrazole-4-ylidene)methyl]amino}quinazoline-4-one 、 copper diacetate 在 三乙胺 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以81%的产率得到
  参考文献：
  名称：

  New copper(II), nickel(II), and cobalt(II) chelates derived from 2-methyl-3-{[3-methyl-5-oxo-1-phenylpyrazol-4- ylidene)methyl]amino}-quinazolin-4-one

  摘要：

  Ligand system derived from pyrazolone-5 and N-aminoquinazolinone was prepared, its structure was studied. Metal chelates ML2 were prepared by reaction of the obtained ligand with copper(II), nickel(II), and cobalt(II) acetates. The complexes were studied by IR, electronic, and ESR spectroscopy, magnetochemistry, X-ray diffraction. Copper(II) complex was shown to have pseudo-tetrahedral structure, nickel(II) and cobalt(II) complexes are octahedral.

  DOI：

  10.1134/s0036023616050181
• 作为产物：
  描述：

  3-氨基-2-甲基-4(3H)喹唑啉酮 、 5-Hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde 在 溶剂黄146 作用下， 以 异丙醇 为溶剂， 反应 5.0h， 以68%的产率得到2-methyl-3-{[(3-methyl-5-oxo-1-phenylpyrazole-4-ylidene)methyl]amino}quinazoline-4-one
  参考文献：
  名称：

  New copper(II), nickel(II), and cobalt(II) chelates derived from 2-methyl-3-{[3-methyl-5-oxo-1-phenylpyrazol-4- ylidene)methyl]amino}-quinazolin-4-one

  摘要：

  Ligand system derived from pyrazolone-5 and N-aminoquinazolinone was prepared, its structure was studied. Metal chelates ML2 were prepared by reaction of the obtained ligand with copper(II), nickel(II), and cobalt(II) acetates. The complexes were studied by IR, electronic, and ESR spectroscopy, magnetochemistry, X-ray diffraction. Copper(II) complex was shown to have pseudo-tetrahedral structure, nickel(II) and cobalt(II) complexes are octahedral.

  DOI：

  10.1134/s0036023616050181

文献信息

• Crystal structure of copper(II) 2-methyl-3-{[3-methyl-5-oxo-1-phenylpyrazole-4-ylidene-methyl]amino}-quinazoline-4-onate
  作者：L. D. Popov、S. A. Borodkin、V. V. Tkachev、Yu. P. Tupolova、A. S. Burlov、G. V. Shilov、A. N. Utenyshev

  DOI：10.1134/s0022476617020196

  日期：2017.3

  The crystal and molecular structure of a copper(II) complex based on 2-methyl-3-[3-methyl-5-oxo-1-phenylpyrazole-4-ylidene-methyl]amino}-quinazoline-4-one is studied by single crystal X-ray diffraction. The chelate core is demonstrated to have a pyramidal structure.

  研究了基于 2-methyl-3-[3-methyl-5-oxo-1-phenylpyrazole-4-ylidene-methyl]amino}-quinazoline-4-one 的铜 (II) 配合物的晶体和分子结构通过单晶 X 射线衍射。螯合核被证明具有金字塔结构。