7-((2-hydroxyethyl)(methyl)amino)heptanenitrile | 1229442-61-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 7-((2-hydroxyethyl)(methyl)amino)heptanenitrile
• 英文别名: 7-[2-Hydroxyethyl(methyl)amino]heptanenitrile；7-[2-hydroxyethyl(methyl)amino]heptanenitrile
• CAS: 1229442-61-8
• 化学式: C₁₀H₂₀N₂O
• 分子量: 184.282
• InChiKey: GYTXKJMZTWLZNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  47.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-((2-hydroxyethyl)(methyl)amino)heptanenitrile 在 lithium aluminium tetrahydride 、 水 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以81%的产率得到2-((7-aminoheptyl)(methyl)amino)ethanol
  参考文献：
  名称：

  (3-oxo)pyridazin-4-ylurea derivatives as PDE4 inhibitors

  摘要：

  揭示了具有化学结构式（I）的新（3-氧代）吡啶并嘧啶-4-基脲衍生物；以及它们的制备方法，包含它们的药物组合物以及它们作为磷酸二酯酶IV（PDE4）抑制剂在治疗中的用途。

  公开号：

  EP2196465A1
• 作为产物：
  描述：

  N-甲基-2-羟基乙胺 、 7-溴庚腈 在 potassium carbonate 作用下， 以 乙酸乙酯 、 4-甲基-2-戊酮 为溶剂， 以97%的产率得到7-((2-hydroxyethyl)(methyl)amino)heptanenitrile
  参考文献：
  名称：

  3-(5-Amino-6-oxo-1,6-dihydropyridazin-3-yl)-biphenyl derivatives as PDE4 inhibitors

  摘要：

  新的吡啶并嗪-3(2H)-酮衍生物具有化学结构的公式(I)；以及它们的制备方法、包含它们的药物组合物以及它们作为磷酸二酯酶IV（PDE4）抑制剂在治疗中的用途。

  公开号：

  EP2394998A1

文献信息

• Biphenyl Pyridazinone Derivatives as Inhaled PDE4 Inhibitors: Structural Biology and Structure–Activity Relationships
  作者：Jordi Gràcia、Maria Antonia Buil、Jordi Castro、Peter Eichhorn、Manel Ferrer、Amadeu Gavaldà、Begoña Hernández、Victor Segarra、Martin D. Lehner、Imma Moreno、Lluís Pagès、Richard S. Roberts、Jordi Serrat、Sara Sevilla、Joan Taltavull、Miriam Andrés、Judit Cabedo、Dolors Vilella、Elena Calama、Carla Carcasona、Montserrat Miralpeix

  DOI：10.1021/acs.jmedchem.6b00829

  日期：2016.12.8

  Cyclic nucleotide cAMP is a ubiquitous secondary messenger involved in a plethora of cellular responses to biological agents involving activation of adenylyl cyclase. Its intracellular levels are tightly controlled by a family of cyclic nucleotide degrading enzymes, the PDEs. In recent years, cyclic nucleotide phosphodiesterase type 4 (PDE4) has aroused scientific attention as a suitable target for anti-inflammatory therapy in respiratory diseases, particularly in the management of asthma and COPD. Here we describe our efforts to discover novel, highly potent inhaled inhibitors of PDE4. Through structure based design, with the inclusion of a variety of functional groups and physicochemical profiles in order to occupy the solvent filled pocket of the PDE4 enzyme, we modified the structure of our oral PDE4 inhibitors to reach compounds down to picomolar enzymatic potencies while at the same time tackling successfully an uncovered selectivity issue with the adenosine receptors. In vitro potencies were demonstrated in a rat lung neutrophilia model by administration of a suspension with a Penn-Century Micro Sprayer Aerosolizer.
• [EN] (3-OXO)PYRIDIN-4-YLUREA DERIVATIVES AS PDE4 INHIBITORS<br/>[FR] DÉRIVÉS DE (3-OXO)PYRIDIN-4-YLURÉE EN TANT QU'INHIBITEURS DE LA PDE4
  申请人：ALMIRALL SA

  公开号：WO2010069504A1

  公开（公告）日：2010-06-24

  New (3-oxo)pyridazin-4-ylurea derivatives having the chemcial structure of formula (I) are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of the phosphodiesterase IV (PDE4).
• (3-oxo)pyridazin-4-ylurea derivatives as PDE4 inhibitors
  申请人：Almirall, S.A.

  公开号：EP2196465A1

  公开（公告）日：2010-06-16

  New (3-oxo)pyridazin-4-ylurea derivatives having the chemcial structure of formula (I) are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of the phosphodiesterase IV (PDE4).

  揭示了具有化学结构式（I）的新（3-氧代）吡啶并嘧啶-4-基脲衍生物；以及它们的制备方法，包含它们的药物组合物以及它们作为磷酸二酯酶IV（PDE4）抑制剂在治疗中的用途。
• 3-(5-Amino-6-oxo-1,6-dihydropyridazin-3-yl)-biphenyl derivatives as PDE4 inhibitors
  申请人：Almirall, S.A.

  公开号：EP2394998A1

  公开（公告）日：2011-12-14

  New pyridazin-3(2H)-one derivatives having the chemical structure of formula (I) are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of the phosphodiesterase IV (PDE4).

  新的吡啶并嗪-3(2H)-酮衍生物具有化学结构的公式(I)；以及它们的制备方法、包含它们的药物组合物以及它们作为磷酸二酯酶IV（PDE4）抑制剂在治疗中的用途。