4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)butanimidamide | 437999-04-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)butanimidamide
• 英文别名: 4-(4-Phenyl-3,6-dihydropyridin-1(2H)-yl)butanimidamide；4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butanimidamide
• CAS: 437999-04-7
• 化学式: C₁₅H₂₁N₃
• 分子量: 243.352
• InChiKey: FGUXAOBCUODKCW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  53.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  8-nitro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione 、 4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)butanimidamide 在 二氯甲烷 、 magnesium sulfate 、 甲苯 、 silica gel 作用下， 以 吡啶 、 水 为溶剂， 反应 24.0h， 以to give 8-nitro-2-[3-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)propyl]-4(3H)-quinazolinone as a yellow powder的产率得到8-nitro-2-[3-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)propyl]-4(3H)-quinazolinone
  参考文献：
  名称：

  Quinazolinone derivatives

  摘要：

  公式（I）表示具有聚（腺苷5'-二磷酸核糖）聚合酶（PARP）抑制活性的喹唑啉酮衍生物，其中R1是可选取代的环氨基或可选取代的氨基基团，R2是取代基，n表示从0到4的整数，L是低位烷基或低位烯基，或其前药，或其盐。

  公开号：

  US20040077667A1
• 作为产物：
  描述：

  1,2,3,6-四氢-4-苯基吡啶盐酸盐 在 N-ethyl-diisopropylethylamine 、 methylchloroaluminum amide 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 4-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)butanimidamide
  参考文献：
  名称：

  4-Phenyl-1,2,3,6-tetrahydropyridine, an excellent fragment to improve the potency of PARP-1 inhibitors

  摘要：

  We have shown that a 4-phenyl-1,2,3,6-tetrahydropyridine fragment plays an important role in improving inhibitory potency against poly(ADP-ribose) polymerise-1 (PARP-1). Various benzamide analogues linked with this fragment via alkyl spacers have been prepared and evaluated. As a result, some of them have been found to be highly potent PARP-1 inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.094

文献信息

• Quinazolinone derivatives
  申请人：——

  公开号：US20040077667A1

  公开（公告）日：2004-04-22

  A quinazolinone derivatives having poly (adenosine 5′-diphaspho-ribose)polymerase (PARP) inhibotory activity represented by the formula (I), wherein R1 is optionally substituted cyclic amino groups or optionally substituted amino group, R2 is substituent, n means an integer from 0 to 4, and L is lower akkylene or lower alkenylene, or its prodrug, or their salts. 1

  一种具有聚(腺苷酸二磷酸核糖)聚合酶（PARP）抑制活性的喹唑啉酮衍生物，其化学式为（I），其中R1是可选取代的环氨基或可选取代的氨基基团，R2是取代基，n表示0至4的整数，L是低级别的取代基或低级别的烯基取代基，或其前药或盐。
• Condensed heterocyclic compounds
  申请人：Ishida Junya

  公开号：US20050080096A1

  公开（公告）日：2005-04-14

  A condensed heterocyclic compound having poly(adenosine 5′-diphospho-ribose)polymerase (PARP) inhibitory activity by the formula (I): wherein R 1 is hydrogen, halogen, lower alkyl or lower alkoxy, A and two adjacent carbon atoms of the six membered ring to be bonded with A form benzene ring, pyridine ring, etc, —Y 1 ═Y 2 — is formula (II) wherein L 11 , L 12 , L 13 and L 14 is (1) lower alkylene, (2) lower alkenylene, etc, and R 21 , R 22 , R 23 and R 24 is (1) cyclic amino group, which is substituted with phenyl optionally substituted with one or more suitable substituent(s), etc. provided that when A and two adjacent carbon atoms of the six membered ring to be bonded with A form benzene ring, then —Y 1 ═Y 2 — is formula (III) or its prodrug, or their salts.

  一种具有聚腺苷酸二磷酸核糖酶（PARP）抑制活性的简化杂环化合物，其化学式为（I）：其中R1为氢、卤素、低碳基或低氧基，A和要与A结合的六元环的两个相邻碳原子形成苯环、吡啶环等，—Y1═Y2—为式（II），其中L11、L12、L13和L14为（1）低碳基烷基（2）低碳基烯基等，R21、R22、R23和R24为（1）环状氨基基团，该基团被苯基取代，所述苯基可以选择一个或多个适当的取代基，等。前提是当A和要与A结合的六元环的两个相邻碳原子形成苯环时，—Y1═Y2—为式（III）或其前药或其盐。
• 4-Phenyl-1,2,3,6-tetrahydropyridine, an excellent fragment to improve the potency of PARP-1 inhibitors
  作者：Junya Ishida、Kouji Hattori、Hirofumi Yamamoto、Akinori Iwashita、Kayoko Mihara、Nobuya Matsuoka

  DOI：10.1016/j.bmcl.2005.06.094

  日期：2005.10

  We have shown that a 4-phenyl-1,2,3,6-tetrahydropyridine fragment plays an important role in improving inhibitory potency against poly(ADP-ribose) polymerise-1 (PARP-1). Various benzamide analogues linked with this fragment via alkyl spacers have been prepared and evaluated. As a result, some of them have been found to be highly potent PARP-1 inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.