1-(2,3-dihydro-6-methoxychromen-4-ylideneamino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione | 935682-16-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 1-(2,3-dihydro-6-methoxychromen-4-ylideneamino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione
• 英文别名: 1-[(6-methoxy-2,3-dihydrochromen-4-ylidene)amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
• CAS: 935682-16-9
• 化学式: C₂₂H₃₁N₅O₄
• 分子量: 429.519
• InChiKey: BCCHQHOOYJQSLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.47
• 重原子数：
  31.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  77.92
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1-(2,3-dihydro-6-methoxychromen-4-ylideneamino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione 、 富马酸 以 乙醇 为溶剂， 以0.34 g的产率得到1-(2,3-dihydro-6-methoxychromen-4-ylideneamino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione difumarate
  参考文献：
  名称：

  Molecular hybridization, synthesis, and biological evaluation of novel chroman IKr and IKs dual blockers

  摘要：

  The combination of I-Kr and I-Ks blockade could lead to synergistic and safe class III anti-arrhythmic effect with the enhanced efficacy and reduced risk. On the rationale of structural hybridization of azimilide and HMR-1556, a novel series of IKr and IKs dual blockers were designed, synthesized and evaluated in vitro. One compound, 3r (CPUY11018), deserves further evaluation for its potent anti-arrhythmic activity and favorable cardiovascular profile. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.022
• 作为产物：
  描述：

  1-amino-3-[4-(4-methyl-1-piperazidine)butyl]-2,4-imidazoledione 、 6-甲氧基-4-二氢色原酮 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 4.5h， 生成 1-(2,3-dihydro-6-methoxychromen-4-ylideneamino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione
  参考文献：
  名称：

  Molecular hybridization, synthesis, and biological evaluation of novel chroman IKr and IKs dual blockers

  摘要：

  The combination of I-Kr and I-Ks blockade could lead to synergistic and safe class III anti-arrhythmic effect with the enhanced efficacy and reduced risk. On the rationale of structural hybridization of azimilide and HMR-1556, a novel series of IKr and IKs dual blockers were designed, synthesized and evaluated in vitro. One compound, 3r (CPUY11018), deserves further evaluation for its potent anti-arrhythmic activity and favorable cardiovascular profile. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.022