1-甲基-3-吡啶-3-基脲 | 39805-01-1

• 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
• 中文名称: 1-甲基-3-吡啶-3-基脲
• 英文名称: 1-methyl-3-pyridin-3-yl-urea
• 英文别名: N-Methyl-N'-(pyridyl-3)-harnstoff；1-methyl-3-pyridin-3-ylurea
• CAS: 39805-01-1
• 化学式: C₇H₉N₃O
• mdl: MFCD08722277
• 分子量: 151.168
• InChiKey: OETKCZDWLYWERT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  54
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-氨基吡啶 、 异氰酸甲酯 以 乙醚 为溶剂， 生成 1-甲基-3-吡啶-3-基脲
  参考文献：
  名称：

  一些N,N'-芳基烷基脲分子构象的红外和1H-NMR研究

  摘要：

  分析了几种 N,N'-芳基烷基脲的 270 MHz $^1H$-NMR 和 IR 光谱，分析了它们的构象特性。对于大多数系统，-NHCONH- 基团采用能量较低的反式-顺式构象，与主要在反式-反式中发现的其他 N,N'-二取代脲相比，该构象通过较低极化率的不对称分子内氢键稳定. 强调了 N 取代基对氢键和分子构象的影响。

  DOI：

  10.1016/0022-2860(84)85326-0

文献信息

• CONFORMATIONALLY CONSTRAINED, FULLY SYNTHETIC MACROCYCLIC COMPOUNDS
  申请人：POLYPHOR AG

  公开号：US20150051183A1

  公开（公告）日：2015-02-19

  The conformationally restricted, spatially defined macrocyclic ring system of formula (I) is constituted by three distinct molecular parts: Template A, conformation Modulator B and Bridge C. Macrocycles described by this ring system I are readily manufactured by parallel synthesis or combinatorial chemistry in solution or on solid phase. They are designed to interact with a variety of specific biological target classes, examples being agonistic or antagonistic activity on G-protein coupled receptors (GPCRs), inhibitory activity on enzymes or antimicrobial activity. In particular, these macrocycles show inhibitory activity on endothelin converting enzyme of subtype 1 (ECE-1) and/or the cysteine protease cathepsin S (CatS), and/or act as antagonists of the oxytocin (OT) receptor, thyrotropin-releasing hormone (TRH) receptor and/or leukotriene B4 (LTB4) receptor, and/or as agonists of the bombesin 3 (BB3) receptor, and/or show antimicrobial activity against at least one bacterial strain. Thus they are showing great potential as medicaments for a variety of diseases.

  公式（I）的构象受限、空间定义的大环环系统由三个不同的分子部分组成：模板A、构象调节剂B和桥C。由这种环系统I描述的大环可通过并行合成或溶液中或固相上的组合化学轻松制造。它们被设计用于与各种特定生物靶标类相互作用，例如在G蛋白偶联受体（GPCR）上的激动或拮抗活性，酶的抑制活性或抗菌活性。特别是，这些大环显示对亚型1的内皮素转化酶（ECE-1）和/或半胱氨酸蛋白酶卡特普辛S（CatS）的抑制活性，和/或作为催产素（OT）受体、促甲状腺释放激素（TRH）受体和/或白三烯B4（LTB4）受体的拮抗剂，和/或作为瘤胃素3（BB3）受体的激动剂，和/或对至少一种细菌菌株显示抗菌活性。因此，它们显示出作为各种疾病药物的巨大潜力。
• SULFONAMIDE DERIVATIVE AND PHARMACEUTICALLY ACCEPTABLE ACID ADDITION SALT THEREOF
  申请人：UNIVERSITY OF TSUKUBA

  公开号：US20180179151A1

  公开（公告）日：2018-06-28

  The present invention aims to provide a novel low-molecular-weight compound exhibiting an orexin receptor agonist activity and expected to be useful as a prophylactic or therapeutic agent for narcolepsy and the like. The present invention provides a compound represented by the formula (I): wherein each symbol is as defined in the description, or a pharmaceutically acceptable acid addition salt thereof, which has an orexin receptor agonist activity, and an orexin receptor agonist containing the compound or a pharmaceutically acceptable acid addition salt thereof.

  本发明旨在提供一种新型低分子量化合物，表现出促进俄利班受体活性，并且预计可用作嗜睡症等疾病的预防或治疗药物。本发明提供一种由式(I)表示的化合物：其中每个符号如描述中定义，或其药用可接受的酸盐，具有促进俄利班受体活性，并且含有该化合物或其药用可接受的酸盐的俄利班受体激动剂。
• Purine derivatives as a2a agonists
  申请人：Fairhurst Robin Alec

  公开号：US20100240680A1

  公开（公告）日：2010-09-23

  Compounds of formula (I): or stereoisomers or pharmaceutically acceptable salts thereof, wherein W, R 1 , R 2 and R 3 have the meanings as indicated in the specification, are useful for treating conditions mediated by activation of the adenosine A 2A receptor, especially inflammatory or obstructive airways diseases. Pharmaceutical compositions that contain the compounds and a process for preparing the compounds are also described.

  式(I)的化合物或其立体异构体或药学上可接受的盐，其中W，R1，R2和R3的含义如说明书中所示，可用于治疗通过激活腺苷A2A受体介导的疾病，特别是炎症或阻塞性气道疾病。还描述了含有该化合物的药物组合物和制备该化合物的过程。
• AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF IKK EPSILON AND/OR TBK1
  申请人：HOLCOMB Ryan C.

  公开号：US20120238540A1

  公开（公告）日：2012-09-20

  The invention relates to certain amino-pyrimidine compounds that inhibit IKK epsilon and/or TBK1, methods of making such compounds, pharmaceutical compositions comprising such compounds, and the use of these compounds in treating a variety of diseases and disorders.

  本发明涉及一些氨基嘧啶化合物，可抑制IKK epsilon和/或TBK1，制备这种化合物的方法，包含这种化合物的药物组合物，以及在治疗各种疾病和疾病失调中使用这些化合物的方法。
• AMINO-PYRIMIDINE COMPOUNDS AS INHIBITORS OF TBK1 AND/OR IKK EPSILON
  申请人：Alzheimer's Institute of America

  公开号：US20150352108A1

  公开（公告）日：2015-12-10

  The invention relates to certain amino-pyrimidine compounds which inhibit TBK1 and/or IKK epsilon and which may therefore find application in treating inflammation, cancer, septic shock and/or Primary open Angle Glaucoma (POAG).

  该发明涉及某些氨基嘧啶化合物，其抑制TBK1和/或IKK epsilon，因此可能在治疗炎症、癌症、感染性休克和/或原发性开角青光眼（POAG）方面找到应用。