4-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-quinazolin-2-imine | 1005470-12-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 4-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-quinazolin-2-imine
• CAS: 1005470-12-1
• 化学式: C₁₁H₁₂F₃N₃
• 分子量: 243.232
• InChiKey: RPRLTSNWXVNRID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  36.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-Methyl-2-methylsulfanyl-1,4-dihydroquinazoline 、 2,2,2-三氟乙基胺 生成 4-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-quinazolin-2-imine
  参考文献：
  名称：

  Cyclic guanidines as dual 5-HT5A/5-HT7 receptor ligands: Optimising brain penetration

  摘要：

  The optimisation of molecular properties within a series of 2-amino dihydroquinazoline 5-HT5A/5-HT7 receptor ligands resulted in a significantly improved brain-to-plasma ratio, enhancing the pharmacological utility of these compounds. By modulating the lipophilicity and pK(a), 20-fold increase in brain-to-plasma ratio could be achieved, leading to micromolar brain concentrations after oral administration. The enantiomers of one representative of this series of improved compounds were separated, and the configuration of the eutomer was determined by X-ray crystallography. (C) 2067 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.078

文献信息

• Cyclic guanidines as dual 5-HT5A/5-HT7 receptor ligands: Optimising brain penetration
  作者：Jens-Uwe Peters、Thomas Lübbers、Alexander Alanine、Sabine Kolczewski、Francesca Blasco、Lucinda Steward

  DOI：10.1016/j.bmcl.2007.10.078

  日期：2008.1

  The optimisation of molecular properties within a series of 2-amino dihydroquinazoline 5-HT5A/5-HT7 receptor ligands resulted in a significantly improved brain-to-plasma ratio, enhancing the pharmacological utility of these compounds. By modulating the lipophilicity and pK(a), 20-fold increase in brain-to-plasma ratio could be achieved, leading to micromolar brain concentrations after oral administration. The enantiomers of one representative of this series of improved compounds were separated, and the configuration of the eutomer was determined by X-ray crystallography. (C) 2067 Elsevier Ltd. All rights reserved.