2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1H-pyrimidin-6-one | 939412-23-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1H-pyrimidin-6-one
• CAS: 939412-23-4
• 化学式: C₁₂H₁₀N₂O₄
• 分子量: 246.222
• InChiKey: GXLMCYVTZRGXRS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  80.2
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1H-pyrimidin-6-one 在 potassium carbonate 、 N,N-二乙基苯胺 、 三氯氧磷 作用下， 以 二甲基亚砜 为溶剂， 反应 27.0h， 生成 6-(4-(1H-imidazol-1-yl)phenoxy)-2-(benzo[d][1,3]dioxol-5-ylmethyl)-N-(3-(dimethylamino)propyl)-N-methylpyrimidin-4-amine
  参考文献：
  名称：

  The rational design of inhibitors of nitric oxide formation by inducible nitric oxide synthase

  摘要：

  A series of compounds was rationally designed as inhibitors of dimer formation of the inducible isoform of nitric oxide synthase, and subsequent nitric oxide production. The conformation of two fragments obtained from a crystal structure was utilized to design a tether connecting those same two fragments. The resulting compounds were potent dimerization inhibitors that bound to the enzyme in a similar conformation as the fragments. (C) 2007 Elsevier Ltd. All rights

  DOI：

  10.1016/j.bmcl.2007.02.018
• 作为产物：
  描述：

  1,3-苯并二氧杂环戊烯-5-乙腈 在 盐酸 、 氨 、 sodium methylate 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1H-pyrimidin-6-one
  参考文献：
  名称：

  The rational design of inhibitors of nitric oxide formation by inducible nitric oxide synthase

  摘要：

  A series of compounds was rationally designed as inhibitors of dimer formation of the inducible isoform of nitric oxide synthase, and subsequent nitric oxide production. The conformation of two fragments obtained from a crystal structure was utilized to design a tether connecting those same two fragments. The resulting compounds were potent dimerization inhibitors that bound to the enzyme in a similar conformation as the fragments. (C) 2007 Elsevier Ltd. All rights

  DOI：

  10.1016/j.bmcl.2007.02.018

文献信息

• N-heterocyclic derivatives as NOS inhibitors
  申请人：——

  公开号：US20020010190A1

  公开（公告）日：2002-01-24

  N-Heterocyclic derivatives selected from the group consisting of the following formulae: 1 where Z 1 , Z 2 , Z 3 , R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are described herein, are useful as inhibitors of nitric oxide synthase. Pharmaceutical compositions containing these compounds, methods of using these compounds as inhibitors of nitric oxide synthase and processes for synthesizing these compounds are also described herein.

  本文描述了从以下公式组成的群体中选择的N-杂环衍生物：1其中Z1，Z2，Z3，R1，R2，R3，R4，R5和R6如下所述，可用作一氧化氮合酶的抑制剂。本文还描述了包含这些化合物的制药组合物，使用这些化合物作为一氧化氮合酶抑制剂的方法以及合成这些化合物的过程。
• N-HETEROCYCLIC DERIVATIVES AS NOS INHIBITORS
  申请人：SCHERING AKTIENGESELLSCHAFT

  公开号：EP1268471A1

  公开（公告）日：2003-01-02
• US6525051B2
  申请人：——

  公开号：US6525051B2

  公开（公告）日：2003-02-25
• [EN] N-HETEROCYCLIC DERIVATIVES AS NOS INHIBITORS<br/>[FR] DERIVES N-HETEROCYCLIQUES UTILISES EN TANT QU'INHIBITEURS DE L'ONS
  申请人：SCHERING AG

  公开号：WO2001072744A1

  公开（公告）日：2001-10-04

  N-Heterocyclic derivatives selected from the group consisting of the formulae (I), (II), (III) and (IV): where Z?1, Z2, Z3, R1, R2, R3, R4, R5 and R6¿ are described herein, are useful as inhibitors of nitric oxide synthase. Pharmaceutical compositions containing these compounds, methods of using these compounds as inhibitors of nitric oxide synthase and processes for synthesizing these compounds are also described herein.
• The rational design of inhibitors of nitric oxide formation by inducible nitric oxide synthase
  作者：Marc Whitlow、Marc Adler、David Davey、Qinglan Huang、Sunil Koovakkat、John F. Parkinson、Eric Pham、Mark Polokoff、Wei Xu、Shendong Yuan、Gary Phillips

  DOI：10.1016/j.bmcl.2007.02.018

  日期：2007.5

  A series of compounds was rationally designed as inhibitors of dimer formation of the inducible isoform of nitric oxide synthase, and subsequent nitric oxide production. The conformation of two fragments obtained from a crystal structure was utilized to design a tether connecting those same two fragments. The resulting compounds were potent dimerization inhibitors that bound to the enzyme in a similar conformation as the fragments. (C) 2007 Elsevier Ltd. All rights