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3-(3-(Dimethylamino)butyl)-1,1-dimethylurea | 1119825-14-7

中文名称
——
中文别名
——
英文名称
3-(3-(Dimethylamino)butyl)-1,1-dimethylurea
英文别名
3-[3-(dimethylamino)butyl]-1,1-dimethylurea
3-(3-(Dimethylamino)butyl)-1,1-dimethylurea化学式
CAS
1119825-14-7
化学式
C9H21N3O
mdl
——
分子量
187.285
InChiKey
AFIPYFBOMRKAPT-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    0.4
  • 重原子数:
    13
  • 可旋转键数:
    4
  • 环数:
    0.0
  • sp3杂化的碳原子比例:
    0.89
  • 拓扑面积:
    35.6
  • 氢给体数:
    1
  • 氢受体数:
    2

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    3-(3-(Dimethylamino)butyl)-1,1-dimethylurea草酸丙酮 为溶剂, 生成 (3-(N,N-dimethylureido)-1-methylpropyl)dimethylammonium oxalate
    参考文献:
    名称:
    Carbamoylcholine analogs as nicotinic acetylcholine receptor agonists—Structural modifications of 3-(dimethylamino)butyl dimethylcarbamate (DMABC)
    摘要:
    Compounds based on the 3-(dimethylamino)butyl dimethylcarbamate (DMABC) scaffold were synthesized and pharmacologically characterized at the alpha(4)beta(2), alpha(3)beta(4), alpha(4)beta(4) and alpha(7) neuronal nicotinic acetylcholine receptors (nAChRs). The carbamate functionality and a small hydrophobic substituent in the C-3 position were found to be vital for the binding affinity to the nAChRs, whereas the carbamate nitrogen substituents were important for nAChR subtype selectivity. Finally, the compounds were found to be agonists at the alpha(3)beta(4) nAChR. (C) 2008 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2008.11.011
  • 作为产物:
    描述:
    3-dimethyl-1-(3-oxobutyl)urea二甲胺盐酸二甲胺 、 sodium cyanoborohydride 作用下, 以 甲醇乙醇 为溶剂, 反应 20.5h, 以53%的产率得到3-(3-(Dimethylamino)butyl)-1,1-dimethylurea
    参考文献:
    名称:
    Carbamoylcholine analogs as nicotinic acetylcholine receptor agonists—Structural modifications of 3-(dimethylamino)butyl dimethylcarbamate (DMABC)
    摘要:
    Compounds based on the 3-(dimethylamino)butyl dimethylcarbamate (DMABC) scaffold were synthesized and pharmacologically characterized at the alpha(4)beta(2), alpha(3)beta(4), alpha(4)beta(4) and alpha(7) neuronal nicotinic acetylcholine receptors (nAChRs). The carbamate functionality and a small hydrophobic substituent in the C-3 position were found to be vital for the binding affinity to the nAChRs, whereas the carbamate nitrogen substituents were important for nAChR subtype selectivity. Finally, the compounds were found to be agonists at the alpha(3)beta(4) nAChR. (C) 2008 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2008.11.011
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文献信息

  • Carbamoylcholine analogs as nicotinic acetylcholine receptor agonists—Structural modifications of 3-(dimethylamino)butyl dimethylcarbamate (DMABC)
    作者:Camilla P. Hansen、Anders A. Jensen、Thomas Balle、Klaus Bitsch-Jensen、Mohamud M. Hassan、Tommy Liljefors、Bente Frølund
    DOI:10.1016/j.bmcl.2008.11.011
    日期:2009.1
    Compounds based on the 3-(dimethylamino)butyl dimethylcarbamate (DMABC) scaffold were synthesized and pharmacologically characterized at the alpha(4)beta(2), alpha(3)beta(4), alpha(4)beta(4) and alpha(7) neuronal nicotinic acetylcholine receptors (nAChRs). The carbamate functionality and a small hydrophobic substituent in the C-3 position were found to be vital for the binding affinity to the nAChRs, whereas the carbamate nitrogen substituents were important for nAChR subtype selectivity. Finally, the compounds were found to be agonists at the alpha(3)beta(4) nAChR. (C) 2008 Elsevier Ltd. All rights reserved.
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