N-(3-噻吩基甲基)-1-丙胺 | 741698-78-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: N-(3-噻吩基甲基)-1-丙胺
• 英文名称: Propyl-thiophen-3-ylmethyl-amine
• 英文别名: N-(thiophen-3-ylmethyl)propan-1-amine
• CAS: 741698-78-2
• 化学式: C₈H₁₃NS
• mdl: MFCD07411602
• 分子量: 155.264
• InChiKey: MZIXPNLTNGCJTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  40.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-(3-噻吩基甲基)-1-丙胺 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 3-[3-(diaminomethylideneamino)oxypropoxy]-5-methyl-N-propyl-N-(thiophen-3-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

• 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.