6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride | 1261999-09-0

• 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: 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
• CAS: 1261999-09-0
• 化学式: C₂₅H₃₃ClFN₅O₃*ClH
• 分子量: 542.481
• InChiKey: IIJBHQUEKHPCJL-VQIWEWKSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.51
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  84
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (R)-6-(3-amino-3-methylpiperidin-1-yl)-5-(2-chloro-5-fluorobenzyl)-1-(3-ethoxypropyl)-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione hydrochloride 在 盐酸 作用下， 以 乙醚 、 氯仿 为溶剂， 生成 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-[(2-chloro-5-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-methylpyrrolo[3,2-d]pyrimidine-2,4-dione;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.