N-(1H-benzo[d][1,2,3]triazol-5-yl)-6-(cyclohexyl(methyl)amino)pyrimidine-4-carboxamide | 1219937-84-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: N-(1H-benzo[d][1,2,3]triazol-5-yl)-6-(cyclohexyl(methyl)amino)pyrimidine-4-carboxamide
• 英文别名: N-(2H-benzotriazol-5-yl)-6-[cyclohexyl(methyl)amino]pyrimidine-4-carboxamide
• CAS: 1219937-84-4
• 化学式: C₁₈H₂₁N₇O
• 分子量: 351.411
• InChiKey: MRASVPNQLWOOMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  99.7
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  双(1H-苯并三唑-5-胺)硫酸盐 、 6-(cyclohexyl(methyl)amino)pyrimidine-4-carboxylic acid 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-(1H-benzo[d][1,2,3]triazol-5-yl)-6-(cyclohexyl(methyl)amino)pyrimidine-4-carboxamide
  参考文献：
  名称：

  Discovery of a novel series of potent S1P1 agonists

  摘要：

  The discovery of a novel series of S1P1 agonists is described. Starting from a micromolar HTS positive, iterative optimization gave rise to several single-digit nanomolar S1P1 agonists. The compounds were able to induce internalization of the S1P1 receptor, and a selected compound was shown to be able to induce lymphopenia in mice after oral dosing. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.102

文献信息

• Discovery of a novel series of potent S1P1 agonists
  作者：Stefano Crosignani、Agnes Bombrun、David Covini、Maurizio Maio、Delphine Marin、Anna Quattropani、Dominique Swinnen、Don Simpson、Wolfgang Sauer、Bernard Françon、Thierry Martin、Yves Cambet、Anthony Nichols、Isabelle Martinou、Fabienne Burgat-Charvillon、Delphine Rivron、Cristina Donini、Olivier Schott、Valerie Eligert、Laurence Novo-Perez、Pierre-Alain Vitte、Jean-François Arrighi

  DOI：10.1016/j.bmcl.2010.01.102

  日期：2010.3

  The discovery of a novel series of S1P1 agonists is described. Starting from a micromolar HTS positive, iterative optimization gave rise to several single-digit nanomolar S1P1 agonists. The compounds were able to induce internalization of the S1P1 receptor, and a selected compound was shown to be able to induce lymphopenia in mice after oral dosing. (C) 2010 Elsevier Ltd. All rights reserved.