4-methyl-6-phenethylpyrimidine | 329983-86-0

• 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: 4-methyl-6-phenethylpyrimidine
• 英文别名: 4-methyl-6-(2-phenylethyl)pyrimidine
• CAS: 329983-86-0
• 化学式: C₁₃H₁₄N₂
• 分子量: 198.268
• InChiKey: HTGNKSPQSOVMEM-UHFFFAOYSA-N

物化性质

• 熔点：
  175-177 °C
• 沸点：
  303.6±11.0 °C(Predicted)
• 密度：
  1.067±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-methyl-6-phenethylpyrimidine 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 1.0h， 生成 2-hydroxy-3-(6-phenethylpyrimidin-4-yl)-4-phenyl-but-2-enoic acid tert-butyl ester
  参考文献：
  名称：

  A platform for designing HIV integrase inhibitors. Part 2: A two-metal binding model as a potential mechanism of HIV integrase inhibitors

  摘要：

  We propose a two-metal binding model as a potential mechanism of chelating inhibitors against HIV integrase (HIV IN) represented by 2-hydroxy-3-heteroaryl acrylic acids (HHAAs). Potential inhibitors would bind to two metal ions in the active site of HIV IN to prevent human DNA from undergoing the integration reaction. Correlation of the results of metal (Mg(2+) and Mn(2+)) titration studies with HIV IN inhibition for a series of active and inactive compounds provides support for the model. Results suggest Mg(2+) is an essential cofactor for chelating inhibitors. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.08.043
• 作为产物：
  描述：

  4,6-二甲基嘧啶 生成 4-methyl-6-phenethylpyrimidine
  参考文献：
  名称：

  ANTIVIRAL AGENT

  摘要：

  公开号：

  EP1422218B1

文献信息

• Antiviral agent
  申请人：——

  公开号：US20040229909A1

  公开（公告）日：2004-11-18

  The present invention provides an integrase inhibitor. The inventors have have found the following compound of formula (I) possessing an integrase inhibitory activity. 1 (wherein, R C and R D taken together with the neighboring carbon atoms form a ring which may be a condensed ring, Y is hydroxy, mercapto or amino; Z is O, S or NH; R A is a group shown by 2 (wherein, C ring is N-containing aromatic heterocycle) or the like)

  本发明提供了一种整合酶抑制剂。发明人发现以下化合物具有整合酶抑制活性，其化学式为(I)。其中，RC和RD与相邻的碳原子一起形成一个环，该环可以是一个缩合环，Y是羟基，巯基或氨基; Z是O，S或NH; RA是由2所示的基团（其中，C环是含N的芳香杂环）或类似基团。
• Inhibitor for enzyme having two divalent metal ions as active centers
  申请人：——

  公开号：US20040039060A1

  公开（公告）日：2004-02-26

  A pharmaceutical composition for use as an inhibitor of an enzyme having two divalent metal ions as an active center was found. It is possible to inhibit the activity of an enzyme by a compound capable of chelating both of the two divalent metal ions.

  发现了一种用作酶抑制剂的药物组合物，该酶具有两个二价金属离子作为活性中心。能够通过一种化合物来螯合这两个二价金属离子，从而抑制酶活性。
• Inhibitor for enzyme having two divalent metal ions as active center
  申请人：Kiyama Ryuichi

  公开号：US20100068695A1

  公开（公告）日：2010-03-18

  A pharmaceutical composition for use as an inhibitor of an enzyme having two divalent metal ions as an active center was found. It is possible to inhibit the activity of an enzyme by a compound capable of chelating both of the two divalent metal ions.

  发现了一种用作酶抑制剂的药物组合物，该酶具有两个二价金属离子作为活性中心。通过化合物能够螯合这两个二价金属离子中的任意一个或两个，从而抑制酶的活性。
• Integrase inhibitors containing aromatic heterocycle derivatives
  申请人：Shionogi & Co., Ltd.

  公开号：US07576198B1

  公开（公告）日：2009-08-18

  A compound of the formula (I): wherein X is hydroxy or the like; Y is —C(═R2)—R3—R4 wherein R2 and R3 is oxygen atom or the like, R4 is hydrogen, optionally substituted alkyl, optionally substituted heteroaryl or the like; Z is hydrogen or the like; Z1 and Z3 each is independently a bond, alkylene or the like; Z2 is a bond, alkylene, —O— or the like; R1 is optionally substituted aryl, optionally substituted heteroaryl or the like; p is 0 to 2 and ring (A) is optionally substituted aromatic heterocycle, a tautomer of itself, a prodrug thereof, a pharmaceutically acceptable salt thereof or a solvate thereof has an integrase-inhibiting activity.

  化合物的结构式(I)如下： 其中，X为羟基或类似物； Y为—C(═R2)—R3—R4，其中，R2和R3为氧原子或类似物，R4为氢、可选取代烷基、可选取代杂环芳基或类似物； Z为氢或类似物； Z1和Z3各自独立地为键、烷基或类似物； Z2为键、烷基、—O—或类似物； R1为可选取代芳基、可选取代杂环芳基或类似物； p为0至2； 环(A)为可选取代芳香杂环，其互变异构体、前药、药物可接受的盐或其溶剂具有整合酶抑制活性。
• INHIBITOR FOR ENZYME HAVING TWO DIVALENT METAL IONS AS ACTIVE CENTERS
  申请人：SHIONOGI & CO., LTD.

  公开号：EP1297834A1

  公开（公告）日：2003-04-02

  A pharmaceutical composition for use as an inhibitor of an enzyme having two divalent metal ions as an active center was found. It is possible to inhibit the activity of an enzyme by a compound capable of chelating both of the two divalent metal ions.

  发现了一种用作具有两个二价金属离子作为活性中心的酶的抑制剂的药物组合物。 能够螯合两种二价金属离子的化合物可以抑制酶的活性。