2-Butylamino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile | 1007107-63-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-Butylamino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 英文别名: 2-(butylamino)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
• CAS: 1007107-63-2
• 化学式: C₁₆H₂₁N₃O
• 分子量: 271.362
• InChiKey: GCTQHJUXOQHXEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  65.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-chloro-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-quinoline-3-carbonitrile 、 正丁胺 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以41%的产率得到2-Butylamino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
  参考文献：
  名称：

  Positive and Negative Modulation of Group I Metabotropic Glutamate Receptors

  摘要：

  A discriminating pharmacophore model for noncompetitive metabotropic glutamate receptor antagonists of subtype 1 (mGluR1) was developed that facilitated the discovery of moderately active mGluR1 antagonists. One scaffold was selected for the design of several focused libraries where different substitution patterns were introduced. This approach facilitated the discovery of potent mGluR1 antagonists, as well as positive and negative mGluR5 modulators, because both receptor subtypes share similar binding pockets. For mGluR1 antagonists, a homology model of the mGlu1 receptor was established and a putative binding mode within the receptor's transmembrane domain was visualized.

  DOI：

  10.1021/jm0611298

文献信息

• Positive and Negative Modulation of Group I Metabotropic Glutamate Receptors
  作者：Maksims Vanejevs、Claudia Jatzke、Steffen Renner、Sibylle Müller、Mirko Hechenberger、Tanja Bauer、Anna Klochkova、Ilya Pyatkin、Denis Kazyulkin、Elena Aksenova、Sergey Shulepin、Olga Timonina、Ariane Haasis、Aleksandrs Gutcaits、Christopher G. Parsons、Valerjans Kauss、Tanja Weil

  DOI：10.1021/jm0611298

  日期：2008.2.1

  A discriminating pharmacophore model for noncompetitive metabotropic glutamate receptor antagonists of subtype 1 (mGluR1) was developed that facilitated the discovery of moderately active mGluR1 antagonists. One scaffold was selected for the design of several focused libraries where different substitution patterns were introduced. This approach facilitated the discovery of potent mGluR1 antagonists, as well as positive and negative mGluR5 modulators, because both receptor subtypes share similar binding pockets. For mGluR1 antagonists, a homology model of the mGlu1 receptor was established and a putative binding mode within the receptor's transmembrane domain was visualized.