Cyclopropylmethyl-pyridin-4-ylmethyl-amine | 741698-95-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: Cyclopropylmethyl-pyridin-4-ylmethyl-amine
• 英文别名: (Cyclopropylmethyl)[(pyridin-4-yl)methyl]amine；1-cyclopropyl-N-(pyridin-4-ylmethyl)methanamine
• CAS: 741698-95-3
• 化学式: C₁₀H₁₄N₂
• mdl: MFCD11140312
• 分子量: 162.235
• InChiKey: ZXBAZWCQTQDZEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  24.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Cyclopropylmethyl-pyridin-4-ylmethyl-amine 在 dimethylaminomethyl-polystyrene resin 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 N-(cyclopropylmethyl)-3-[3-(diaminomethylideneamino)oxypropoxy]-5-methyl-N-(pyridin-4-ylmethyl)benzamide
  参考文献：
  名称：

  Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis

  摘要：

  Through structure-based drug design and parallel synthesis, we have discovered a novel series of nonpeptidic phenyl-based thrombin inhibitors using oxyguanidines as guanidine bioisosteres. These compounds have been found to be highly potent, highly selective, and orally bioavailable. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.002

文献信息

• Development of 2,4-diaminopyrimidine derivatives as novel SNSR4 antagonists
  作者：Malken Bayrakdarian、Joanne Butterworth、Yun-Jin Hu、Vijayaratnam Santhakumar、Mirosław J. Tomaszewski

  DOI：10.1016/j.bmcl.2011.01.138

  日期：2011.4

  2,4-Diaminopyrimidines derivatives were developed as a novel class of SNSR4 antagonists. Structure activity relationship of the diamino pyrimidine core was explored and a tool compound suitable for target validation was identified. (C) 2011 Elsevier Ltd. All rights reserved.
• Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
  作者：Tianbao Lu、Thomas Markotan、Frank Coppo、Bruce Tomczuk、Carl Crysler、Stephen Eisennagel、John Spurlino、Lisa Gremminger、Richard M Soll、Edward C Giardino、Roger Bone

  DOI：10.1016/j.bmcl.2004.05.002

  日期：2004.7

  Through structure-based drug design and parallel synthesis, we have discovered a novel series of nonpeptidic phenyl-based thrombin inhibitors using oxyguanidines as guanidine bioisosteres. These compounds have been found to be highly potent, highly selective, and orally bioavailable. (C) 2004 Elsevier Ltd. All rights reserved.