Propan-2-yl 4-[4-[[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate | 1416137-33-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: Propan-2-yl 4-[4-[[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• 英文别名: propan-2-yl 4-[4-[[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• CAS: 1416137-33-1
• 化学式: C₂₀H₂₉N₅O₄S
• 分子量: 435.547
• InChiKey: QUWCIKHGEJGREN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  115
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-methyl-6-(methylthio)pyridin-3-amine 在 N-甲基吗啉 、 盐酸 、 三乙酰氧基硼氢化钠 、 溶剂黄146 、 N,N-二异丙基乙胺 、 间氯过氧苯甲酸 作用下， 以 甲醇 、 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 生成 Propan-2-yl 4-[4-[[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate
  参考文献：
  名称：

  From partial to full agonism: Identification of a novel 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole as a full agonist of the human GPR119 receptor

  摘要：

  A novel GPR119 agonist based on the 2,4,5,6-tetrahydropyrrolo[3,4-c] pyrazole scaffold was designed through lead optimization starting from pyrazole-based GPR119 agonist 1. The design is centered on the conformational restriction of the core scaffold, while minimizing the change in spatial relationships of two key pharmacophoric elements (piperidine-carbamate and aryl sulfone). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.119

文献信息

• From partial to full agonism: Identification of a novel 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole as a full agonist of the human GPR119 receptor
  作者：Kentaro Futatsugi、Vincent Mascitti、Cristiano R.W. Guimarães、Nao Morishita、Cuiman Cai、Michael P. DeNinno、Hua Gao、Michael D. Hamilton、Richard Hank、Anthony R. Harris、Daniel W. Kung、Sophie Y. Lavergne、Bruce A. Lefker、Michael G. Lopaze、Kim F. McClure、Michael J. Munchhof、Cathy Preville、Ralph P. Robinson、Stephen W. Wright、Paul D. Bonin、Peter Cornelius、Yue Chen、Amit S. Kalgutkar

  DOI：10.1016/j.bmcl.2012.10.119

  日期：2013.1

  A novel GPR119 agonist based on the 2,4,5,6-tetrahydropyrrolo[3,4-c] pyrazole scaffold was designed through lead optimization starting from pyrazole-based GPR119 agonist 1. The design is centered on the conformational restriction of the core scaffold, while minimizing the change in spatial relationships of two key pharmacophoric elements (piperidine-carbamate and aryl sulfone). (C) 2012 Elsevier Ltd. All rights reserved.