4-[2-(Cyclobutylamino)-1-hydroxyethyl]benzonitrile | 390407-92-8

• 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: 4-[2-(Cyclobutylamino)-1-hydroxyethyl]benzonitrile
• CAS: 390407-92-8
• 化学式: C₁₃H₁₆N₂O
• 分子量: 216.283
• InChiKey: AJFGMRICDCZTBX-UHFFFAOYSA-N

物化性质

• 沸点：
  414.9±35.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  56
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(methylamino-t-butylcarbonyl)-aniline isocyanate 、 4-[2-(Cyclobutylamino)-1-hydroxyethyl]benzonitrile 以 二氯甲烷 为溶剂， 生成 N-[[4-[[[2-(4-cyanophenyl)-2-hydroxyethyl]-cyclobutylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
  参考文献：
  名称：

  Discovery and initial structure–Activity relationships of trisubstituted ureas as thrombin receptor (PAR-1) antagonists

  摘要：

  Thrombin is the most potent agonist of platelet activation, and its effects are predominantly mediated by platelet thrombin receptors. Therefore, antagonists of the thrombin receptor have potential utility for the treatment of thrombotic disorders. Screening of combinatorial libraries revealed 2 to be a potent antagonist of the thrombin receptor. Modifications of this structure produced 11k, which inhibits thrombin receptor stimulated secretion and aggregation of platelets. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00538-8
• 作为产物：
  描述：

  4-环氧乙烷-2-基苯甲腈 、 环丁基胺 生成 4-[2-(Cyclobutylamino)-1-hydroxyethyl]benzonitrile
  参考文献：
  名称：

  Discovery and initial structure–Activity relationships of trisubstituted ureas as thrombin receptor (PAR-1) antagonists

  摘要：

  Thrombin is the most potent agonist of platelet activation, and its effects are predominantly mediated by platelet thrombin receptors. Therefore, antagonists of the thrombin receptor have potential utility for the treatment of thrombotic disorders. Screening of combinatorial libraries revealed 2 to be a potent antagonist of the thrombin receptor. Modifications of this structure produced 11k, which inhibits thrombin receptor stimulated secretion and aggregation of platelets. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00538-8

文献信息

• Discovery and initial structure–Activity relationships of trisubstituted ureas as thrombin receptor (PAR-1) antagonists
  作者：James C Barrow、Philippe G Nantermet、Harold G Selnick、Kristen L Glass、Phung L Ngo、Mary Beth Young、Janetta M Pellicore、Michael J Breslin、John H Hutchinson、Roger M Freidinger、Cindra Condra、Jerzy Karczewski、Rodney A Bednar、Stanley L Gaul、Andrew Stern、Robert Gould、Thomas M Connolly

  DOI：10.1016/s0960-894x(01)00538-8

  日期：2001.10

  Thrombin is the most potent agonist of platelet activation, and its effects are predominantly mediated by platelet thrombin receptors. Therefore, antagonists of the thrombin receptor have potential utility for the treatment of thrombotic disorders. Screening of combinatorial libraries revealed 2 to be a potent antagonist of the thrombin receptor. Modifications of this structure produced 11k, which inhibits thrombin receptor stimulated secretion and aggregation of platelets. (C) 2001 Elsevier Science Ltd. All rights reserved.