N-均三甲苯基-4,5-二氢-1H-咪唑-2-胺 | 4201-40-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-均三甲苯基-4,5-二氢-1H-咪唑-2-胺
• 英文名称: (4,5-dihydro-1H-imidazol-2-yl)-(2,4,6-trimethyl-phenyl)-amine
• 英文别名: 2-(2,4,6-Trimethylphenylimino)imidazolidine；N-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
• CAS: 4201-40-5
• 化学式: C₁₂H₁₇N₃
• 分子量: 203.287
• InChiKey: VQYZRHIHKJYMPA-UHFFFAOYSA-N

物化性质

• 熔点：
  156-157 °C
• 沸点：
  305.3±52.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  36.4
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 海关编码：
  2933290090

反应信息

• 作为反应物：
  描述：

  ammonium hydroxide 、 N-均三甲苯基-4,5-二氢-1H-咪唑-2-胺 以 溶剂黄146 为溶剂， 生成 2-(4-Carboxy-2,6-dimethylphenylimino)imidazolidine
  参考文献：
  名称：

  Anovulatory method and chicken feed compositions

  摘要：

  取代苯基亚胺基咪唑啉延缓幼鸡的产蛋起始时间，并中断成熟母鸡的产蛋，可用于人工引发脱羽。

  公开号：

  US04287201A1
• 作为产物：
  描述：

  N-乙酰基-2-咪唑烷酮 、 2,4,6-三甲基苯胺 在 三氯氧磷 、 水 作用下， 生成 N-均三甲苯基-4,5-二氢-1H-咪唑-2-胺
  参考文献：
  名称：

  Three-Dimensional common-Feature hypotheses for octopamine agonist 2-(arylimino)imidazolidines

  摘要：

  Three-dimensional pharmacophore hypotheses were built from a set of 10 octopamine (OA) agonist 2-(Arylimino)imidazolidines (AIIs), 2-(Arylimino)thiazolidines (AITs) and 2-(Arylimino)oxazolidines (AIOs). Among the 10 common-featured models generated by program Catalyst/HipHop, a hypothesis including a ring aromatic (RA), a positive ionizable (PI) and three hydrophobic aliphatic (HpAl) features was considered to be important in evaluating the OA-agonist activity. Active OA agonist 2,6-Et-2 All mapped well onto all the RA, PI and HpAl features of the hypothesis. On the other hand, less active compounds were shown to be difficult to achieve the energetically favorable conformation which is found in the active molecules in order to fit the 3-D common-feature pharmacophore models. Taken together, 2,6-Et-2-Ph and foramidine structures are important as OA agonists. The present studies on OA agonists demonstrate that a RA, a PI and three HpAl sites located on the molecule seem to be essential for OA-agonist activity. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(01)00247-4

文献信息

• [EN] COMPOUNDS FOR USE AS PAIN THERAPEUTICS<br/>[FR] COMPOSÉS DESTINÉS À ÊTRE UTILISÉS EN TANT QU'AGENTS THÉRAPEUTIQUES CONTRE LA DOULEUR
  申请人：LEDERMAN SETH

  公开号：WO2016105449A1

  公开（公告）日：2016-06-30

  This disclosure provides compounds and compositions for use as analgesics and for the treatment of one or more conditions selected from: pain; psychic pain; psychological pain; psychiatric pain; depression; allodynia; fibromyalgia; fibromyalgia-ness; central sensitization; centralization; regional pain syndrome; temporomandibular joint syndrome (TMJ); lower back pain; interstitial cystitis; Gulf War syndrome; visceral pain; phantom limb painj.kidney stones; gout; neuropathic pain; post-herpetic neuralgia; diabetic neuropathy; sickle cell pain; priapism; nociceptive pain; post-operative pain; orthopedic injury pain; bunionectomy; dental extraction; pain after severed spinal cord injury; osteoarthritis; rheumatoid arthritis; Lyme disease; Parkinson's disease; opioid-induced constipation; an opioid withdrawal symptom; pain associated with post-traumatic stress disorder (PTSD); and combinations of any of the foregoing conditions. This disclosure also provides compounds that are ligands, and in some embodiments, modulators (e.g., agonists), for the imidazoline receptor type 1.

  本公开提供了用作镇痛剂和用于治疗以下一种或多种疾病的化合物和组合物：疼痛；心理疼痛；心理疼痛；精神疼痛；抑郁症；痛觉过敏；纤维肌痛；纤维肌痛症；中枢敏感化；中枢化；区域性疼痛综合征；颞下颌关节综合征（TMJ）；腰部疼痛；间质性膀胱炎；海湾战争综合征；内脏疼痛；幻肢疼痛；肾结石；痛风；神经性疼痛；带状疱疹后神经痛；糖尿病性神经病；镰状细胞疼痛；阴茎长时间勃起症；伤害性疼痛；术后疼痛；骨科损伤疼痛；拇外翻术；牙科拔牙；断裂脊髓损伤后疼痛；骨关节炎；类风湿关节炎；莱姆病；帕金森病；阿片类药物引起的便秘；阿片类药物戒断症状；与创伤后应激障碍（PTSD）相关的疼痛；以及上述任何疾病的组合。本公开还提供了作为咪唑啉受体类型1的配体的化合物，有些实施例中是调节剂（例如，激动剂）。
• [EN] IMIDAZOLYL DERIVATIVES AS CORTICOTROPIN RELEASING FACTOR INHIBITORS<br/>[FR] DERIVES IMIDAZOLYLES COMME INHIBITEURS DU FACTEUR DE LIBERATION DE LA CORTICOTROPINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2002058704A1

  公开（公告）日：2002-08-01

  The present invention relates to novel heterocyclic antagonists of Formula I and pharmaceutical compositions comprising said antagonists of the coticotropin releasing factor receptor ('CRF receptor') (formula), useful for the treatment of depression, anxiety, affective disorders, feeding disorders, post-traumatic stress disorder, headache, drug addiction, inflammatory disorders, drug or alcohol withdrawal symptoms and other conditions the treatment of which can be effected by the antagonism of the CRF-1 receptor.

  本发明涉及公式I的新型杂环拮抗剂和包含所述拮抗剂的药物组合物，该药物组合物对促肾上腺皮质激素释放因子受体（'CRF受体'）具有拮抗作用，用于治疗抑郁症、焦虑症、情感障碍、饮食障碍、创伤后应激障碍、头痛、药物成瘾、炎症性疾病、药物或酒精戒断症状和其他可以通过CRF-1受体的拮抗作用治疗的疾病。
• Poultry feeds containing and methods of using anovulatory compounds, and novel anovulatory imidazolines
  申请人：Merck & Co., Inc.

  公开号：EP0035393A1

  公开（公告）日：1981-09-09

  2-(Substituted phenylimino)imidazolidines of formula: and their non-toxic salts in which R is C1-4 alkyl, C2-5 alkenyl, or halo, is hydrogen, C1-4 alkyl, or halo, is C1-4 alkanoyl, carboxy, (C1-3 alkoxy)carbonyl, C1-4 alkylthio, phenoxy, (C1-3 alkoxy)-phenoxy, halophenoxy, phenylthio, (C1-3 alkyl)-phenylthio, (C1-3 alkoxy)-phenylthio, halophenylthio, C1-4 hydroxyalkyl, (C1-3 alkoxy)-(C1-4 alkyl, di (C1-3 alkyl)amino-(C1-4 alkyl), C5-5 alkenyl, or di(C1-3 alkyl)amino are novel. Compunds of formula: and their non-toxic salts where R is defined above, each of R1 and R2 is independently a radical as defined for either of and or a nitro, amino, C1-3 alkylamino, di(C1-3 alkyl) amino, hydroxy, trifluormethylthio, C1-4 aminoalkyl or (C1- 3 alkyl)amino-(C1-4 alkyl) radical, are administered to poultry to delay the onset of egg production in young pullets and interrupt egg production in mature hens and are useful in producing an artificial moult. They are included in feeds, feed concentrates and additives for drinking water.

  式中的 2-(取代的苯基亚氨基)咪唑啉： 及其无毒盐，其中 R 是 C1-4 烷基、C2-5 烯基或卤代，是氢、C1-4 烷基或卤代，是 C1-4 烷酰基、羧基、(C1-3 烷氧基)羰基、C1-4 烷硫基、苯氧基、(C1-3 烷氧基)-苯氧基、卤代苯氧基、苯硫基、(C1-3 烷基)-苯硫基、(C1-3 烷氧基)-苯氧基、卤苯氧基、苯硫基、(C1-3 烷基)-苯硫基、(C1-3 烷氧基)-苯硫基、卤苯硫基、C1-4 羟基烷基、(C1-3 烷氧基)-(C1-4 烷基)、二(C1-3 烷基)氨基-(C1-4 烷基)、C5-5 烯基或二(C1-3 烷基)氨基是新型的。 式的化合物： 及其无毒盐 其中 R 定义如上，R1 和 R2 中的每一个独立地是定义为和 或硝基、氨基、C1-3 烷基氨基、二(C1-3 烷基)氨基、羟基、三氟甲硫基、C1-4 氨基烷基或 (C1- 3 烷基)氨基-(C1-4烷基)基的基团。它们可用于饲料、浓缩饲料和饮用水添加剂。
• TIMMERMANS P. B. M. W. M.; VAN ZWIETEN P. A.; SPECKAMP W. N., REC. TRAV. CHIM., 1978, 97, NO 2, 51-56
  作者：TIMMERMANS P. B. M. W. M.、 VAN ZWIETEN P. A.、 SPECKAMP W. N.

  DOI：——

  日期：——
• IMIDAZOLYL DERIVATIVES AS CORTICOTROPIN RELEASING FACTOR INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP1359916A1

  公开（公告）日：2003-11-12