20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octaazapentacyclo[23.3.1.1²,⁵.1¹⁰,¹⁴ 0¹⁸,²²]hentriaconta(28),2(31),3,18,21,25(29),26-heptaene-9,17,24-trione

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octaazapentacyclo[23.3.1.1²,⁵.1¹⁰,¹⁴ 0¹⁸,²²]hentriaconta(28),2(31),3,18,21,25(29),26-heptaene-9,17,24-trione
• 英文别名: 20-Methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione；20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
• 化学式: C₂₂H₂₄N₈O₅
• 分子量: 480.483
• InChiKey: QJYCHNPBBAGVAL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  35
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  146
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  1-methyl-4-{[6-(1H-pyrazol-4-yl)-pyridine-2-carbonyl]-amino}-1H-pyrazole-3-carboxylic acid methyl ester 在 盐酸 、 lithium hydroxide monohydrate 、 sodium hydride 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 potassium iodide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 水 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.33h， 生成 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octaazapentacyclo[23.3.1.1²,⁵.1¹⁰,¹⁴ 0¹⁸,²²]hentriaconta(28),2(31),3,18,21,25(29),26-heptaene-9,17,24-trione
  参考文献：
  名称：

  Macrocyclic Compounds as IRAK1/4 Inhibitors and Uses Thereof

  摘要：

  本发明涉及式I的化合物及其药用可接受的组合物，可用作IRAK抑制剂。

  公开号：

  US20160229856A1

文献信息

• MACROCYCLIC COMPOUNDS AS IRAK1/4 INHIBITORS AND USES THEREOF
  申请人：Merck Patent GmbH

  公开号：EP3253764B1

  公开（公告）日：2021-06-09
• US9708324B2
  申请人：——

  公开号：US9708324B2

  公开（公告）日：2017-07-18
• US9815836B2
  申请人：——

  公开号：US9815836B2

  公开（公告）日：2017-11-14
• [EN] MACROCYCLIC COMPOUNDS AS IRAK1/4 INHIBITORS AND USES THEREOF<br/>[FR] COMPOSÉS MACROCYCLIQUES COMME INHIBITEURS D'IRAK1/4 ET LEURS UTILISATIONS
  申请人：MERCK PATENT GMBH

  公开号：WO2016127025A1

  公开（公告）日：2016-08-11

  The present invention relates to compounds of Formula (I) and pharmaceutically acceptable compositions thereof, useful as IRAK inhibitors. Wherein: Ring A is a 5-membered heterocylic ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur, or a 5- membered monocyclic heteroaryl ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur; each of which is optionally substituted; Ring B is a 6-membered aryl, or a 6 membered monocyclic heteroaryl ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur; each of which is optionally substituted; Ring C is a 5-membered heterocylic ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur, or a 5- membered monocyclic heteroaryl ring having 1-4 heteroatoms independently selected from nitrogen, oxygen, or sulfur; each of which is optionally substituted.