5-[[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-phenylmethyl]hydrazinyl]-phenylmethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione | 1123113-79-0

• 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: 5-[[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-phenylmethyl]hydrazinyl]-phenylmethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• CAS: 1123113-79-0
• 化学式: C₂₆H₂₄N₆O₆
• 分子量: 516.513
• InChiKey: URYSCWBANFKNMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.0
• 重原子数：
  38.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  139.44
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  5-benzoyl-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H)-dione 在 肼 作用下， 以 甲醇 为溶剂， 以65%的产率得到5-[[2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-phenylmethyl]hydrazinyl]-phenylmethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
  参考文献：
  名称：

  Singh, Palwinder; Kaur, Jatinder; Paul, Kamaldeep, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008, vol. 47, # 2, p. 291 - 296

  摘要：

  DOI：

文献信息

• Singh, Palwinder; Kaur, Jatinder; Paul, Kamaldeep, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008, vol. 47, # 2, p. 291 - 296
  作者：Singh, Palwinder、Kaur, Jatinder、Paul, Kamaldeep

  DOI：——

  日期：——
• Synthesis of highly functionalized barbituric acids and study of their interactions with p-glycoprotein and Mg2+ – Potential candidates for multi drug resistance modulation
  作者：Palwinder Singh、Jatinder Kaur、Atul Bhardwaj

  DOI：10.1016/j.ejmech.2009.12.033

  日期：2010.3

  A number of barbituric acids with appropriate substituent at C-5 position were synthesized and investigated for their interactions with p-gp and Mg2+. Compounds 5, 6, 8-10, 12-14 and 16 increased the basal activity of p-gp by more than 50% at 0.05 mu M concentration. Molecular docking indicate a number of H-bond interactions between these molecules and the amino acid residues of ATP binding site of p-gp. These molecules also showed appreciable interactions with Mg2+, an important component of efflux pump. All the results of these investigations favor the suitability of barbituric acids toward MDR modulation. (C) 2009 Elsevier Masson SAS. All rights reserved.