1-(1H-咪唑-1-基)-5-硝基吡啶 | 23671-36-5

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 1-(1H-咪唑-1-基)-5-硝基吡啶
• 英文名称: 2-(1H-imidazol-1-yl)-5-nitropyridine
• 英文别名: 2-(imidazol-1-yl)-5-nitropyridine；2-imidazol-1-yl-5-nitropyridine
• CAS: 23671-36-5
• 化学式: C₈H₆N₄O₂
• mdl: MFCD10699022
• 分子量: 190.161
• InChiKey: KHKBELKMRGNELL-UHFFFAOYSA-N

物化性质

• 沸点：
  398.2±27.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  76.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(1H-咪唑-1-基)-5-硝基吡啶 在 palladium on activated charcoal 、 氢气 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.25h， 生成 N-[6-(1H-imidazol-1-yl)-3-pyridinyl]-4-cyanobenzamide
  参考文献：
  名称：

  Structure-Based Ligand Design of Novel Bacterial RNA Polymerase Inhibitors

  摘要：

  Bacterial RNA polymerase (RNAP) is essential for transcription and is an antibacterial target for small molecule inhibitors. The binding region of myxopyronin B (MyxB), a bacterial RNAP inhibitor, offers the possibility of new inhibitor design. The molecular design program SPROUT has been used in conjunction with the X-ray cocrystal structure of Thermus thermophilus RNAP with MyxB to design novel inhibitors based on a substituted pyridyl-benzamide scaffold. A series of molecules, with molecular masses <350 Da, have been prepared using a simple synthetic approach. A number of these compounds inhibited Escherichia coli RNAP.

  DOI：

  10.1021/ml200087m
• 作为产物：
  描述：

  2-羟基-5-硝基吡啶 在 sodium hydride 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 生成 1-(1H-咪唑-1-基)-5-硝基吡啶
  参考文献：
  名称：

  Structure-Based Ligand Design of Novel Bacterial RNA Polymerase Inhibitors

  摘要：

  Bacterial RNA polymerase (RNAP) is essential for transcription and is an antibacterial target for small molecule inhibitors. The binding region of myxopyronin B (MyxB), a bacterial RNAP inhibitor, offers the possibility of new inhibitor design. The molecular design program SPROUT has been used in conjunction with the X-ray cocrystal structure of Thermus thermophilus RNAP with MyxB to design novel inhibitors based on a substituted pyridyl-benzamide scaffold. A series of molecules, with molecular masses <350 Da, have been prepared using a simple synthetic approach. A number of these compounds inhibited Escherichia coli RNAP.

  DOI：

  10.1021/ml200087m

文献信息

• [EN] JAK1 SELECTIVE KINASE INHIBITOR<br/>[FR] INHIBITEUR SÉLECTIF DE KINASE JAK1
  申请人：DIZAL JIANGSU PHARMACEUTICAL CO LTD

  公开号：WO2020211839A1

  公开（公告）日：2020-10-22

  Disclosed herein are compounds of Formula (I), and pharmaceutically acceptable salts thereof, that are useful as JAK kinase inhibitors. Also disclosed are pharmaceutical compositions comprising one or more compounds of Formula (I), and methods of using such compounds or compositions to treat respiratory conditions (e.g., asthma or COPD).

  本文披露了式（I）的化合物及其药学上可接受的盐，这些化合物可用作JAK激酶抑制剂。还披露了包含一种或多种式（I）化合物的药物组合物，以及使用这些化合物或组合物治疗呼吸道疾病（例如哮喘或慢性阻塞性肺病）的方法。
• Structural Diversity of Copper(I)–N‐Heterocyclic Carbene Complexes; Ligand Tuning Facilitates Isolation of the First Structurally Characterised Copper(I)–NHC Containing a Copper(I)–Alkene Interaction
  作者：Benjamin R. M. Lake、Charlotte E. Willans

  DOI：10.1002/chem.201301896

  日期：2013.12.2

  The ligands have been coordinated to a copper(I) centre and the resulting copper(I)–NHC (NHC=N‐heterocyclic carbene) complexes have been thoroughly examined, both in solution and in the solid‐state. The solid‐state structures are highly diverse and exhibit a range of unusual geometries and cuprophilic interactions. The first structurally characterised copper(I)–NHC complex containing a copper(I)–alkene

  据报道，制备了一系列带有N-烯丙基取代基的咪唑鎓盐，以及第二个氮原子上具有不同电子和空间特性的一系列取代基。配体已经与铜（I）中心配位，并且在溶液和固态下都对生成的铜（I）-NHC（NHC = N-杂环卡宾）络合物进行了全面检查。固态结构非常多样，并表现出一系列不同寻常的几何形状和嗜铜性相互作用。据报道，第一个具有结构特征的铜（I）-NHC络合物包含铜（I）-烯烃相互作用。N-吡啶基取代基与铜（I）中心形成键，可稳定金属中心与相邻配体的烯丙基取代基之间的相互作用，从而形成一维配位聚合物。稳定的原因是吡啶基取代基增加了铜（I）中心的电子密度，从而增强了金属（d）-链烯（π*）的反向键合。此外，电荷转移以外的其他组分似乎在铜（I）-烯烃的稳定化中也起作用，因为配体的Lewis碱度的进一步提高不利于铜（I）-烯烃的结合。
• Solid-state structure, solution-state behaviour and catalytic activity of electronically divergent C,N-chelating palladium–N-heterocyclic carbene complexes
  作者：Michael R. Chapman、Benjamin R. M. Lake、Christopher M. Pask、Bao N. Nguyen、Charlotte E. Willans

  DOI：10.1039/c5dt02194d

  日期：——

  picolyl-substituted imidazolium salts have been prepared and coordinated to palladium in a single step, to deliver a variety of palladium(II)–N-heterocyclic carbene (NHC) complexes. Neutral Pd(NHC)X2, cationic [Pd(NHC)2X]X and dicationic [Pd(NHC)2]X2-type complexes have been isolated and fully characterised, with single-crystal X-ray analysis revealing a variety of coordination environments around the palladium centres

  已经制备了一系列电子多样的吡啶基和吡啶基取代的咪唑鎓盐，并可以在单个步骤中与钯配位，以提供各种钯（II）–N-杂环卡宾（NHC）配合物。分离并充分表征了中性Pd（NHC）X 2，阳离子性[Pd（NHC）2 X] X和阳离子性[Pd（NHC）2 ] X 2型配合物，单晶X射线分析揭示了多种钯中心周围的协调环境。预先形成的络合物已用于Suzuki-Miyaura模型的交叉偶联反应中，从而产生空间拥挤的四邻位取代的联芳基产品，其营业额数字可与Pd-PEPPSI-IPr催化剂相比。
• Chemical compounds
  申请人：Brown Lee Matthew

  公开号：US20050288515A1

  公开（公告）日：2005-12-29

  Oxazole derivatives, which are useful as VEGFR2, CDK2, and CDK4 inhibitors are described herein. The described invention also includes methods of making such oxazole derivatives as well as methods of using the same in the treatment of hyperproliferative diseases.

  本文介绍了一种作为VEGFR2、CDK2和CDK4抑制剂有用的噁唑衍生物。所述发明还包括制备此类噁唑衍生物的方法以及在治疗增生性疾病中使用它们的方法。
• CHEMICAL COMPOUNDS
  申请人：Brown Lee Matthew

  公开号：US20070142437A1

  公开（公告）日：2007-06-21

  Oxazole derivatives, which are useful as VEGFR2, CDK2, and CDK4 inhibitors are described herein. The described invention also includes methods of making such oxazole derivatives as well as methods of using the same in the treatment of hyperproliferative diseases.

  本文描述了一种有用的噁唑衍生物，可作为VEGFR2、CDK2和CDK4抑制剂。所述发明还包括制备这种噁唑衍生物的方法，以及在治疗高增殖性疾病方面使用它们的方法。