1-phenylcyclopropanecarboximidamide | 1029476-06-9

• 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: 1-phenylcyclopropanecarboximidamide
• 英文别名: 1-Phenylcyclopropane-1-carboximidamide
• CAS: 1029476-06-9
• 化学式: C₁₀H₁₂N₂
• 分子量: 160.219
• InChiKey: KFOSBZWRVDQDJO-UHFFFAOYSA-N

物化性质

• 沸点：
  274.7±33.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  49.9
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-phenylcyclopropanecarboximidamide 在 吡啶 、 sodium methylate 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 42.0h， 生成 tert-butyl 4-(methylamino)-2-(1-phenylcyclopropyl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxylate
  参考文献：
  名称：

  Multiparameter Optimization in CNS Drug Discovery: Design of Pyrimido[4,5-d]azepines as Potent 5-Hydroxytryptamine 2C (5-HT_2C) Receptor Agonists with Exquisite Functional Selectivity over 5-HT_2A and 5-HT_2B Receptors

  摘要：

  A series of 4-substituted pyrimido[4,5-d]azepines that are potent, selective 5-HT2C receptor partial agonists is described. A rational medicinal chemistry design strategy to deliver CNS penetration coupled with SAR-based optimization of selectivity and agonist potency provided compounds with the desired balance of preclinical properties. Lead compounds 17 (PF-4479745) and 18 (PF-4522654) displayed robust pharmacology in a preclinical canine model of stress urinary incontinence (SUI) and no measurable functional agonism at the key selectivity targets 5-HT2A and 5-HT2B in relevant tissue-based assay systems. Utilizing recent advances in the structural biology of GPCRs, homology modeling has been carried out to rationalize binding and agonist efficacy of these compounds.

  DOI：

  10.1021/jm5003292
• 作为产物：
  描述：

  1-苯基环丙基甲腈 在 三甲基铝 、 氯化铵 作用下， 以 甲苯 为溶剂， 以2.37 g的产率得到1-phenylcyclopropanecarboximidamide
  参考文献：
  名称：

  [EN] PYRIMIDIN-4(3H)-ONE DERIVATIVES AS TRPV4 ANTAGONISTS
  [FR] DÉRIVÉS DE PYRIMIDIN-4 (3H)-ONE UTILISÉS EN TANT QU'ANTAGONISTES DE TRPV4

  摘要：

  这项发明涉及作为TRPV4受体调节剂的嘧啶-4(3H)-酮衍生物。本发明还涉及新型嘧啶-4(3H)-酮衍生物的制备方法，以及它们在治疗各种疾病、综合症和紊乱中的应用，特别是用于治疗炎症、疼痛和泌尿系统疾病或紊乱。

  公开号：

  WO2021221169A1

文献信息

• [EN] PYRIMIDIN-4(3H)-ONE DERIVATIVES AS TRPV4 ANTAGONISTS<br/>[FR] DÉRIVÉS DE PYRIMIDIN-4 (3H)-ONE UTILISÉS EN TANT QU'ANTAGONISTES DE TRPV4
  申请人：RAQUALIA PHARMA INC

  公开号：WO2021221169A1

  公开（公告）日：2021-11-04

  This invention relates to pyrimidin-4(3H)-one derivatives that act as modulators of the TRPV4 receptor. The present invention also relates to processes for the preparation of novel pyrimidin-4(3H)-one derivatives and to their use in the treatment of a wide range of diseases, syndromes, and disorders, in particular for the treatment of inflammatory, pain, and urological diseases or disorders.

  这项发明涉及作为TRPV4受体调节剂的嘧啶-4(3H)-酮衍生物。本发明还涉及新型嘧啶-4(3H)-酮衍生物的制备方法，以及它们在治疗各种疾病、综合症和紊乱中的应用，特别是用于治疗炎症、疼痛和泌尿系统疾病或紊乱。
• Pyrimido [4,5-D] Azepine Derivatives As 5-HT2C Agonists
  申请人：Andrews Mark

  公开号：US20100113422A1

  公开（公告）日：2010-05-06

  The present invention provides a compound of formula (I): or a pharmaceutically acceptable salt thereof wherein the variables R 1 , R 2 , R 3a , R 3b , R 3b , R 3d , and R 100 are as defined herein. The invention is also directed to pharmaceutical compositions comprising the compounds of formula (I) and methods of treating a 5-HT 2c receptor-mediated disorders with a compound of formula (I) or a pharmaceutical composition comprising a compound of formula (I).

  本发明提供了式（I）的化合物：或其药学上可接受的盐，其中变量R1、R2、R3a、R3b、R3b、R3d和R100如本文所定义。本发明还涉及包括式（I）化合物的制药组合物，以及使用式（I）的化合物或包括式（I）的制药组合物治疗5-HT2c受体介导的疾病的方法。
• An efficient one-pot synthesis of 3-substituted-5-amino-1,2,4-thiadiazoles from isothiocyanates and amidines
  作者：Yong-Jin Wu、Yunhui Zhang

  DOI：10.1016/j.tetlet.2008.03.030

  日期：2008.4

  An efficient one-pot synthesis of 3-substituted-5-amino-1,2,4-thiadiazoles from isothiocyanates and amidines is described. (c) 2008 Elsevier Ltd. All rights reserved.
• PYRIMIDO [4, 5-D]AZEPINE DERIVATIVES AS 5-HT2C AGONISTS
  申请人：Pfizer Limited

  公开号：EP2139896A1

  公开（公告）日：2010-01-06
• US7928099B2
  申请人：——

  公开号：US7928099B2

  公开（公告）日：2011-04-19