3H-吡啶并[3,4-d]哒嗪-4-酮 | 40511-70-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 3H-吡啶并[3,4-d]哒嗪-4-酮
• 英文名称: pyrido[3,4-d]pyridazin-4(3H)-one
• 英文别名: 3H-pyrido[3,4-d]pyridazin-4-one；4-Oxo-3,4-dihydropyrido<3,4-d>pyridazin；3H-pyrido[3,4-d]pyridazin-4-one
• CAS: 40511-70-4
• 化学式: C₇H₅N₃O
• mdl: MFCD09863968
• 分子量: 147.136
• InChiKey: KKQTYJJTLHAINM-UHFFFAOYSA-N

物化性质

• 密度：
  1.47±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  3H-吡啶并[3,4-d]哒嗪-4-酮 、 三氟乙酸 在 platinum(IV) oxide 、 氢气 作用下， 20.0 ℃ 、344.75 kPa 条件下， 反应 48.0h， 以98%的产率得到5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4(3H)-one trifluoroacetate
  参考文献：
  名称：

  Tetrahydropyrido[d]pyridazinones—promising scaffolds for drug discovery

  摘要：

  An approach to the synthesis of all possible tetrahydropyrido[d]pyridazinones has been developed. The method relies on the catalytic hydrogenation of the corresponding aromatic counterparts, which were obtained by cyclization of the relevant dibromomethyl-substituted pyridinecarboxylates with hydrazine. The synthetic schemes include 4-5 steps starting from commercially available materials. The tetrahydropyrido[d]pyridazinone scaffolds are combinations of a saturated heterocycle (piperidine) and a privileged aromatic heterocycle (pyridazinone); hence they are promising starting points for the design in medicinal chemistry. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2013.06.029
• 作为产物：
  描述：

  4-甲基烟酸甲酯 在 N-溴代丁二酰亚胺(NBS) 、 一水合肼 作用下， 以 甲醇 、 四氯化碳 为溶剂， 反应 21.0h， 生成 3H-吡啶并[3,4-d]哒嗪-4-酮
  参考文献：
  名称：

  Tetrahydropyrido[d]pyridazinones—promising scaffolds for drug discovery

  摘要：

  An approach to the synthesis of all possible tetrahydropyrido[d]pyridazinones has been developed. The method relies on the catalytic hydrogenation of the corresponding aromatic counterparts, which were obtained by cyclization of the relevant dibromomethyl-substituted pyridinecarboxylates with hydrazine. The synthetic schemes include 4-5 steps starting from commercially available materials. The tetrahydropyrido[d]pyridazinone scaffolds are combinations of a saturated heterocycle (piperidine) and a privileged aromatic heterocycle (pyridazinone); hence they are promising starting points for the design in medicinal chemistry. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2013.06.029

文献信息

• HETEROCYCLIC COMPOUND AND MEDICINAL APPLICATION THEREOF
  申请人：Japan Tobacco, Inc.

  公开号：EP1953147A1

  公开（公告）日：2008-08-06

  The present invention aims at providing a novel heterocyclic compound having HCV entry inhibitory activity and the pharmaceutical use thereof. The present invention provides a therapeutic agent for hepatitis C comprising a heterocyclic compound represented by the following formula [1] or a pharmaceutically acceptable salt thereof as an active ingredient: wherein Q1 is -N=, etc., Q2 is -N-, etc., Q3 is -N=, etc., Q4 is -N-, etc., Q5 is -N-, etc., R1 is a hydrogen atom, etc., R2 is a hydrogen atom, etc., ring A is a monocyclic aryl group optionally having substituent(s), etc., and ring B is a monocyclic aryl group optionally having substituent(s), etc.

  本发明旨在提供一种具有HCV进入抑制活性的新型杂环化合物及其药物用途。本发明提供了一种治疗丙型肝炎的治疗剂，其包括以下式[1]所表示的杂环化合物或其药学上可接受的盐作为活性成分：其中Q1为-N=等，Q2为-N-等，Q3为-N=等，Q4为-N-等，Q5为-N-等，R1为氢原子等，R2为氢原子等，环A为单环芳基，可选地具有取代基等，环B为单环芳基，可选地具有取代基等。
• Accelerated Synthesis of Bicyclo[1.1.1]pentylamines: A High-Throughput Approach
  作者：Maialen Alonso、Santiago Cañellas、Francisca Delgado、Marta Serrano、Alejandro Diéguez-Vázquez、José Enrique Gómez

  DOI：10.1021/acs.orglett.2c04226

  日期：2023.2.10

  high-throughput automated synthesis to rapidly develop library-amenable reaction conditions and maximize design space to expand access to BCPAs. This new protocol relies on a copper-mediated C–N coupling approach and uses accessible and bench-stable iodo-BCP building blocks. Its applicability has been exemplified by incorporating BCPs in drug-like compounds, providing straightforward access to a library of valuable

  双环 [1.1.1] 戊胺 (BCPA) 等应变双环子结构越来越多地作为芳胺生物电子等排物在药物化学中成为目标。在这里，我们利用高通量自动化合成来快速开发适合库的反应条件并最大化设计空间以扩大对 BCPA 的访问。这个新协议依赖于铜介导的 C-N 耦合方法，并使用可访问且稳定的碘-BCP 构建块。它的适用性已通过将 BCP 掺入类药物化合物中得到例证，从而可以直接访问有价值的类苯胺电子等排物库。