5,6-Dihydro-<1>benzoxepino<5,4-d>pyrimidin-4(3H)-one | 134722-25-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 英文名称: 5,6-Dihydro-<1>benzoxepino<5,4-d>pyrimidin-4(3H)-one
• 英文别名: 5,6-dihydro[1]benzoxepino[5,4-d]pyrimidin-4(3H)-one；5,6-Dihydro[1]benzoxepino[5,4-d]pyrimidin-4-ol；5,6-dihydro-3H-[1]benzoxepino[5,4-d]pyrimidin-4-one
• CAS: 134722-25-1
• 化学式: C₁₂H₁₀N₂O₂
• 分子量: 214.224
• InChiKey: NFDWVVUHTIXDQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  50.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5,6-Dihydro-<1>benzoxepino<5,4-d>pyrimidin-4(3H)-one 在 三氯氧磷 作用下， 以 氯仿 为溶剂， 反应 4.0h， 生成 4-(2-hydroxypropylamino)-5,6-dihydro-<1>benzoxepino<5,4-d>pyrimidine
  参考文献：
  名称：

  PolycyclicN-Hetero Compounds; XXXIX: A Facile Synthesis of 1,2,4,5-Tetrahydro-[1]benzoxepino[4,5-e]imidazo[1,2-c]pyrimidines via Ring Closure of 4-(2-Hydroxyalkylamino)-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidines

  摘要：

  首次发现了一种未知结构的[1]苯并氧二氮杂[4,5-e]咪唑并[1,2-c]嘧啶环系化合物，并将其作为一类新型强效抗血小板聚集剂。具体而言，通过4-(2-羟基烷基氨基)-5,6-二氢[1]苯并氧二氮杂[5,4-d]嘧啶类化合物10a-c与磷酰氯进行环合反应，合成了1,2,4,5-四氢[1]苯并氧二氮杂[4,5-e]咪唑并[1,2-c]嘧啶类化合物11a-c。

  DOI：

  10.1055/s-1991-26450
• 作为产物：
  描述：

  1,3,3-三甲基双环[2.2.1]庚基-2-胺盐酸盐 在 盐酸 、 potassium tert-butylate 、 氨 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 50.0h， 生成 5,6-Dihydro-<1>benzoxepino<5,4-d>pyrimidin-4(3H)-one
  参考文献：
  名称：

  PolycyclicN-Hetero Compounds; XXXIX: A Facile Synthesis of 1,2,4,5-Tetrahydro-[1]benzoxepino[4,5-e]imidazo[1,2-c]pyrimidines via Ring Closure of 4-(2-Hydroxyalkylamino)-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidines

  摘要：

  首次发现了一种未知结构的[1]苯并氧二氮杂[4,5-e]咪唑并[1,2-c]嘧啶环系化合物，并将其作为一类新型强效抗血小板聚集剂。具体而言，通过4-(2-羟基烷基氨基)-5,6-二氢[1]苯并氧二氮杂[5,4-d]嘧啶类化合物10a-c与磷酰氯进行环合反应，合成了1,2,4,5-四氢[1]苯并氧二氮杂[4,5-e]咪唑并[1,2-c]嘧啶类化合物11a-c。

  DOI：

  10.1055/s-1991-26450

文献信息

• N-coating heterocyclic compounds
  申请人：——

  公开号：US20030176454A1

  公开（公告）日：2003-09-18

  A compound of the formula (I): wherein A is a hydrogen atom, an optionally substituted, unsaturated, N-containing heterocyclic group or a group of the formula (a): wherein R is an optionally substituted aryl group or an optionally substituted heterocyclic group; M is —(CH 2 )n-, —(CH 2 )n-O—(CH 2 )m-or —(CH 2 )n-NH—(CH 2 )m-, wherein n and m are independently 0, 1 or 2; Q is an optionally substituted cycloalkylene group, an optionally substituted arylene group or an optionally substituted divalent heterocyclic group; and the moiety of the formula (b): is an optionally substituted, unsaturated, mono-, di-, tri- or tetra-cyclic, N-containing heterocyclic group which may contain additional hetero atom(s) selected from the group consisting of nitrogen, oxygen and sulfur atoms as the ring member(s), its prodrug or a pharmaceutically acceptable salt thereof.

  公式(I)的化合物：其中A是氢原子，一个可选地取代的、不饱和的、含氮的杂环基团，或者公式(a)的基团：其中R是一个可选地取代的芳香族基团或者一个可选地取代的杂环基团；M是—(CH2)n-, —(CH2)n-O—(CH2)m-或—(CH2)n-NH—(CH2)m-，其中n和m各自为0、1或2；Q是一个可选地取代的环烷基烯基团、一个可选地取代的芳香族基团或者一个可选地取代的二价杂环基团；以及公式(b)的部分：是一个可选地取代的、不饱和的、单环、双环、三环或四环的、含氮的杂环基团，它可以包含作为环成员的额外杂原子，选自由氮、氧和硫原子组成的组，其前药或药用盐。
• [EN] SUBSTITUTED TRICYCLIC PYRIDINE OR PYRIMIDINE VANILLOID RECEPTOR LIGANDS<br/>[FR] PYRIMIDINES OU PYRIDINES TRICYCLIQUES SUBSTITUÉES LIGANDS DES RÉCEPTEURS DES VANILLOÏDES
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2009081222A1

  公开（公告）日：2009-07-02

  The present invention relates to substituted tricyclic compounds, which can be used as vanilloid receptor ligands. In particular, compounds described herein are useful for treating or preventing diseases, conditions and/or disorders modulated by vanilloid receptor-1 (VRl). Also provided herein are pharmaceutical compositions and methods for treating or preventing diseases, conditions and/or disorders modulated by VRl.

  本发明涉及替代三环化合物，可用作辣椒素受体配体。具体来说，本文描述的化合物可用于治疗或预防由辣椒素受体-1（VR1）调节的疾病、症状和/或疾病。本文还提供了用于治疗或预防由VR1调节的疾病、症状和/或疾病的药物组合物和方法。
• Polycyclic N-Heterocyclic Compounds. Part 59: Rearrangement Reactions of Fused Tricyclic 3-(2-Bromoethyl)pyrimidin-4(3H)-ones with Primary Amines via a Dimroth-Type Rearrangement
  作者：Kensuke Okuda、Hiromi Ohtomo、Fumiaki Tanaka、Takashi Hirota、Kenji Sasaki

  DOI：10.1248/cpb.57.755

  日期：——

  Reaction of some fused tricyclic 3-(2-bromoethyl)pyrimidin-4(3H)-ones with primary alkyl amines gave abnormal fused 3-alkyl-4-alkyliminopyrimidines via a Dimroth-type rearrangement, as well as normal substituted 3-(2-alkylaminoethyl) derivatives in methanol. This abnormal rearrangement reaction depended on reaction solvent.

  一些稠合的三环3-（2-溴乙基）嘧啶-4（3H）-与伯烷基胺的反应通过Dimroth型重排以及正常取代的3-（2）得到异常稠合的3-烷基-4-烷基亚氨基嘧啶-烷基氨基乙基）衍生物的甲醇溶液。这种异常的重排反应取决于反应溶剂。
• [EN] N-CONTAINING HETEROCYCLIC COMPOUNDS<br/>[FR] COMPOSES HETEROCYCLIQUES CONTENANT DE L'AZOTE
  申请人：FUJISAWA PHARMACEUTICAL CO

  公开号：WO2001087845A2

  公开（公告）日：2001-11-22

  A compound of the formula (I): wherein A is a hydrogen atom, an optionally substituted, unsaturated, N-containing heterocyclic group or a group of the formula (a) : wherein R is an optionally substituted aryl group or an optionally substituted heterocyclic group;M is -(CH2)n-, -(CH2)n-O-(CH2)m- or -(CH2)n-NH-(CH2)m-, wherein n and m are independently 0,1 or 2; Q is an optionally substituted cycloalkylene group, an optionally substituted arylene group or an optionally substituted divalent heterocyclic group; andthe moiety of the formula (b): is an optionally substituted, unsaturated, mono-, di-, tri- or tetra-cyclic, N-containing heterocyclic group which may contain additional hetero atom(s) selected from the group consisting of nitrogen, oxygen and sulfur atoms as the ring member(s), its prodrug or a pharmaceutically acceptable salt thereof.
• Polycyclic<i>N</i>-Hetero Compounds; XXXIX: A Facile Synthesis of 1,2,4,5-Tetrahydro-[1]benzoxepino[4,5-<i>e</i>]imidazo[1,2-<i>c</i>]pyrimidines via Ring Closure of 4-(2-Hydroxyalkylamino)-5,6-dihydro-[1]benzoxepino[5,4-<i>d</i>]pyrimidines
  作者：Tomohisa Nagamatsu、Shogo Tsurubayashi、Kenji Sasaki、Takashi Hirota

  DOI：10.1055/s-1991-26450

  日期：——

  The first example of the unknown [1]benzoxepino[4,5-e]imidazo[1,2-c]pyrimidine ring system is demonstrated as a new class of potent anit-platelet aggregation agents. That is, the 1,2,4,5-tetrahydro-[1]benzoxepino[4,5-e]imidazo[1,2-c]pyrimidines 11a-c were prepared by ring closure of 4-(2-hydroxyalkylamino)-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidines 10a-c with phosphoryl chloride.

  首次发现了一种未知结构的[1]苯并氧二氮杂[4,5-e]咪唑并[1,2-c]嘧啶环系化合物，并将其作为一类新型强效抗血小板聚集剂。具体而言，通过4-(2-羟基烷基氨基)-5,6-二氢[1]苯并氧二氮杂[5,4-d]嘧啶类化合物10a-c与磷酰氯进行环合反应，合成了1,2,4,5-四氢[1]苯并氧二氮杂[4,5-e]咪唑并[1,2-c]嘧啶类化合物11a-c。