Acetic acid (S)-6,7-dimethoxy-1-[2-(1-oxo-4-pyrimidin-5-yl-1H-phthalazin-2-yl)-pyridin-4-yl]-3,4-dihydro-isoquinolin-3-ylmethyl ester | 775268-27-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Acetic acid (S)-6,7-dimethoxy-1-[2-(1-oxo-4-pyrimidin-5-yl-1H-phthalazin-2-yl)-pyridin-4-yl]-3,4-dihydro-isoquinolin-3-ylmethyl ester
• CAS: 775268-27-4
• 化学式: C₃₁H₂₆N₆O₅
• 分子量: 562.585
• InChiKey: ONDKRVJMOJGVPU-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.58
• 重原子数：
  42.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  130.68
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  Acetic acid (S)-6,7-dimethoxy-1-[2-(1-oxo-4-pyrimidin-5-yl-1H-phthalazin-2-yl)-pyridin-4-yl]-3,4-dihydro-isoquinolin-3-ylmethyl ester 在 lithium hydroxide 作用下， 以 甲醇 为溶剂， 生成 2-[4-[(3S)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl]pyridin-2-yl]-4-pyrimidin-5-ylphthalazin-1-one
  参考文献：
  名称：

  Synthesis and biological activities of 1-pyridylisoquinoline and 1-pyridyldihydroisoquinoline derivatives as PDE4 inhibitors

  摘要：

  A novel series of 1-pyridylisoquinoline and 1-pyridyldihydroisoquinoline derivatives has been prepared. These compounds showed potent PDE4 inhibitory activities and a broad margin between the K-i value of the rolipram binding affinity and the IC50 value of PDE4 inhibition. They also exhibited potent inhibitory activities toward LPS-induced TNF-alpha production in mice. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00438-4
• 作为产物：
  描述：

  N-(2-bromoisonicotinoyl)-3-(3,4-dimethoxyphenyl)-L-alanine ethyl ester 在 甲醇 、 sodium tetrahydroborate 、 copper(l) iodide 、 potassium carbonate 、 三乙胺 、 三氯氧磷 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 Acetic acid (S)-6,7-dimethoxy-1-[2-(1-oxo-4-pyrimidin-5-yl-1H-phthalazin-2-yl)-pyridin-4-yl]-3,4-dihydro-isoquinolin-3-ylmethyl ester
  参考文献：
  名称：

  Synthesis and biological activities of 1-pyridylisoquinoline and 1-pyridyldihydroisoquinoline derivatives as PDE4 inhibitors

  摘要：

  A novel series of 1-pyridylisoquinoline and 1-pyridyldihydroisoquinoline derivatives has been prepared. These compounds showed potent PDE4 inhibitory activities and a broad margin between the K-i value of the rolipram binding affinity and the IC50 value of PDE4 inhibition. They also exhibited potent inhibitory activities toward LPS-induced TNF-alpha production in mice. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00438-4