2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride | 1261999-01-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 英文名称: 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride
• CAS: 1261999-01-2
• 化学式: C₂₂H₂₆N₆O₂*ClH
• 分子量: 442.948
• InChiKey: PQSFECQCSDAGKV-VZYDHVRKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  31
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  98.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (R)-2-((6-(3-amino-3-methylpiperidin-1-yl)-1,3-dimethyl-2,4-dioxo-3,4-dihydro-1H-pyrrolo[3,2-d]pyrimidin-5(2H)-yl)methyl)benzonitrile hydrochloride 在 盐酸 作用下， 以 乙醚 、 氯仿 为溶剂， 生成 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzonitrile;hydrochloride
  参考文献：
  名称：

  Discovery of new chemotype dipeptidyl peptidase IV inhibitors having (R)-3-amino-3-methyl piperidine as a pharmacophore

  摘要：

  Structures containing the (R)-3-amino-3-methyl piperidine unit as a new pharmacophore moiety have been shown to possess moderate inhibitory activity for DPP-4 with good pharmacokinetics profile. One of these compounds was found to have good oral bioavailability and PK/PD profile in ZF-rat. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.101

文献信息

• Discovery of new chemotype dipeptidyl peptidase IV inhibitors having (R)-3-amino-3-methyl piperidine as a pharmacophore
  作者：Yukihiro Nishio、Hidenori Kimura、Shinya Tosaki、Eiji Sugaru、Mutsuko Sakai、Masakuni Horiguchi、Yumi Masui、Michiko Ono、Tsutomu Nakagawa、Hiroyuki Nakahira

  DOI：10.1016/j.bmcl.2010.10.101

  日期：2010.12

  Structures containing the (R)-3-amino-3-methyl piperidine unit as a new pharmacophore moiety have been shown to possess moderate inhibitory activity for DPP-4 with good pharmacokinetics profile. One of these compounds was found to have good oral bioavailability and PK/PD profile in ZF-rat. (C) 2010 Elsevier Ltd. All rights reserved.