| 1374125-44-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1374125-44-6
• 化学式: C₂₁H₁₉N₃O
• 分子量: 329.401
• InChiKey: XMDIAOASMCUVCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.21
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  61.8
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-nitrophenyl 4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)-piperidine-1-carboxylate 、 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 [2-(7-methyl-3-phenyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  Calcitonin gene-related peptide (CGRP) receptor antagonists: Pyridine as a replacement for a core amide group

  摘要：

  In our continuing efforts to identify CGRP receptor antagonists that can be dosed orally for the treatment of migraine headache, we have investigated a pyridine bioisosteric replacement of a polar amide portion of a previous lead compound, BMS-694153. Pyridine derivatives were discovered and their SAR was studied. Some of them showed excellent binding potency. However, oral bioavailability was low, even for compounds with good Caco-2 cell permeability. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.065
• 作为产物：
  描述：

  、 苯硼酸 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Calcitonin gene-related peptide (CGRP) receptor antagonists: Pyridine as a replacement for a core amide group

  摘要：

  In our continuing efforts to identify CGRP receptor antagonists that can be dosed orally for the treatment of migraine headache, we have investigated a pyridine bioisosteric replacement of a polar amide portion of a previous lead compound, BMS-694153. Pyridine derivatives were discovered and their SAR was studied. Some of them showed excellent binding potency. However, oral bioavailability was low, even for compounds with good Caco-2 cell permeability. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.065