2-(pyridin-4-ylmethylideneamino)guanidine;hydrochloride | 130683-84-0

• 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: 2-(pyridin-4-ylmethylideneamino)guanidine;hydrochloride
• CAS: 130683-84-0
• 化学式: C₇H₉N₅*2ClH
• 分子量: 236.104
• InChiKey: GAVOTZMYYOABHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.11
• 重原子数：
  13.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  89.65
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  4-pyridincarboxyaldehyde S-methylisothiosemicarbazone hydroiodide 在 氨 作用下， 以 甲苯 为溶剂， 生成 2-(pyridin-4-ylmethylideneamino)guanidine;hydrochloride
  参考文献：
  名称：

  2-，4-吡啶和4-喹啉羧酸醛的胍基hy​​dr的合成及生物活性

  摘要：

  使用已知的方法，由S-甲基异硫代-半氨基脲氢碘化物合成了一系列衍生自2-和4-吡啶和4-喹啉羧醛的胍基hy​​dr。该化合物类似于抗癌和抗病毒的硫代半氨基甲酰氮，但几种衍生自4-喹啉羧甲醛的胍基showed酮对小鼠的P388淋巴细胞性白血病没有活性。然而，衍生自所有三个杂环醛的鸟嘌呤hydr酮在大鼠中显示出显着的降血压作用。

  DOI：

  10.1002/jps.2600790615

文献信息

• Improving the inhibitory activity of arylidenaminoguanidine compounds at the N-methyl-d-aspartate receptor complex from a recursive computational-experimental structure–activity relationship study
  作者：Joshua R. Ring、Fang Zheng、Aaron J. Haubner、John M. Littleton、Peter A. Crooks

  DOI：10.1016/j.bmc.2013.01.051

  日期：2013.4

  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.
• Synthesis and Biological Activity of Guanylhydrazones of 2- and 4-Pyridine and 4-Quinoline Carboxaldehydes
  作者：William O. Foye、Bijan Almassian、Marc S. Eisenberg、Timothy J. Maher

  DOI：10.1002/jps.2600790615

  日期：1990.6

  A series of guanylhydrazones derived from 2- and 4-pyridine and 4-quinoline carboxyaldehydes was synthesized from S-methylisothio-semicarbazide hydroiodide using known procedures. The compounds are analogous to anticancer and antiviral thiosemicarbazones, but several of the guanylhydrazones derived from 4-quinoline carboxaldehyde showed no activity against P388 lymphocytic leukemia in mice. Guanylhydrazones

  使用已知的方法，由S-甲基异硫代-半氨基脲氢碘化物合成了一系列衍生自2-和4-吡啶和4-喹啉羧醛的胍基hy​​dr。该化合物类似于抗癌和抗病毒的硫代半氨基甲酰氮，但几种衍生自4-喹啉羧甲醛的胍基showed酮对小鼠的P388淋巴细胞性白血病没有活性。然而，衍生自所有三个杂环醛的鸟嘌呤hydr酮在大鼠中显示出显着的降血压作用。