JR-122 | 53973-08-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: JR-122
• 英文别名: (3-nitro-benzylidenamino)-guanidine; hydrochloride；(3-Nitro-benzylidenamino)-guanidin; Hydrochlorid；2-[(3-nitrophenyl)methylideneamino]guanidine;hydrochloride
• CAS: 53973-08-3
• 化学式: C₈H₉N₅O₂*ClH
• 分子量: 243.653
• InChiKey: FGMOTLLDQDQWIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.83
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  117.4
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  JR-122 在 lead(IV) tetraacetate 、 溶剂黄146 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 6.0h， 生成 1,3-dimethyl-5-[6-nitro-2-(3-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrimidine-2,4,6(1H,3H,5H)-trione
  参考文献：
  名称：

  硝基取代的 2-芳基-[1,2,4]三唑并[1,5-a]嗪与 C-亲核试剂的反应

  摘要：

  开发了基于芳香醛相应硝基嘧啶基腙的氧化环化合成硝基取代的[1,2,4]三唑并[1,5-a]嘧啶。 2-芳基-6-硝基-[1,2,4]三唑并[1,5-a]嘧啶及其结构类似物（2-芳基-6,8-二硝基-[1,2,4]三唑）的反应研究了[1,5-a]吡啶）与不同的C-亲核试剂。在温和的无碱条件下对吡啶和嘧啶环进行亲核加成，得到新的稳定的1.5-二氢-[1,2,4]三唑并[1,5-a]-吡啶和1.5-二氢-[1,2, 4]三唑并[1,5-a]嘧啶的收率高达94%。

  DOI：

  10.1007/s11172-024-4251-5
• 作为产物：
  描述：

  间硝基苯甲醛 、 肼甲酰亚胺酰胺一氯化氢 以 甲醇 为溶剂， 生成 JR-122
  参考文献：
  名称：

  Improving the inhibitory activity of arylidenaminoguanidine compounds at the N-methyl-d-aspartate receptor complex from a recursive computational-experimental structure–activity relationship study

  摘要：

  Using a combination of both the partial least squares (PLS) and back-propagation artificial neural network (ANN) pattern recognition methods, several models have been developed to predict the activity of a series of arylidenaminoguanidine analogs as inhibitory modulators of the N-methyl-D-aspartate receptor complex. This was done by correlating structural and physicochemical descriptors obtained from computation software with the experimentally observed [H-3]MK-801 displacement ability of a small library of synthesized and in vitro screened arylidenaminoguanidines. Results for the generated PLS model were r(2) = 0.814, rmsd = 0.208, r(CV)(2) = 0.714, loormsd = 0.261. The ANN model was created utilizing the eleven descriptors from the PLS model for comparison. The quality of the ANN model (r(2)=0.828, rmsd = 0.200, r(CV)(2) = 0.721, loormsd = 0.257) is similar to the PLS model, and indicates that the feature between the inputs and the output is majorly linear. These computational models were able to predict inhibition of the NMDA receptor complex by this series of compounds in silico, affording a predictive structure-based 'pre-screening' paradigm for the arylideneaminoguanidine analogs. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.051