1,3-Dimethyl-5-naphthalen-1-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione | 401610-79-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1,3-Dimethyl-5-naphthalen-1-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione
• 英文别名: 1,3-Dimethyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione；1,3-dimethyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS: 401610-79-5
• 化学式: C₁₇H₁₄N₂O₂S
• 分子量: 310.376
• InChiKey: PGGOFNLTNLDDFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  72.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,3-Dimethyl-5-naphthalen-1-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione 在 sodium tetrahydroborate 作用下， 以 水 、 异丙醇 为溶剂， 生成 1,3-dimethyl-2-thio-5-(α-naphthylmethyl)barbituric acid
  参考文献：
  名称：

  摘要：

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.

  DOI：

  10.1023/a:1022163710687
• 作为产物：
  描述：

  1-萘甲醛 、 1,3-二甲基-2-硫代巴比妥酸 以 乙醇 为溶剂， 生成 1,3-Dimethyl-5-naphthalen-1-ylmethylene-2-thioxo-dihydro-pyrimidine-4,6-dione
  参考文献：
  名称：

  摘要：

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.

  DOI：

  10.1023/a:1022163710687

文献信息

• C-REL INHIBITORS AND USES THEREOF
  申请人：CORNELL UNIVERSITY

  公开号：US20150218109A1

  公开（公告）日：2015-08-06

  Compounds having a c-Rel inhibiting property according to the formula: (1) wherein R 1 and R 2 are each independently selected from hydrogen atom and hydrocarbon groups having at least one and up to thirty carbon atoms and optionally substituted with one or more heteroatoms selected from halogen, nitrogen, oxygen, and sulfur; R 3 is selected from hydrocarbon groups having at least one and up to thirty carbon atoms and optionally substituted with one or more heteroatoms selected from halogen, nitrogen, oxygen, and sulfur; and X 1 , X 2 , and X 3 are each independently selected from oxygen and sulfur atoms. Methods for treating diseases and conditions associated with c-Rel overexpression by administering compounds of Formula (1) or a pharmaceutical composition thereof to a subject afflicted with such a disease or condition are also described.

  具有抑制c-Rel性质的化合物按照公式（1）：其中R1和R2各自独立地选择氢原子和至少一个碳原子至三十个碳原子的含有一个或多个杂原子（选自卤素、氮、氧和硫）的烃基，并且可以被一个或多个杂原子（选自卤素、氮、氧和硫）取代；R3选择至少一个碳原子至三十个碳原子的含有一个或多个杂原子（选自卤素、氮、氧和硫）的烃基，并且可以被一个或多个杂原子（选自卤素、氮、氧和硫）取代；X1、X2和X3各自独立地选择氧原子和硫原子。还描述了通过向患有这种疾病或情况的受试者投与公式（1）的化合物或其制剂来治疗与c-Rel过度表达相关的疾病和情况的方法。
• US9873674B2
  申请人：——

  公开号：US9873674B2

  公开（公告）日：2018-01-23
• [EN] C-REL INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE C-REL ET LEURS UTILISATIONS
  申请人：UNIV CORNELL

  公开号：WO2014047232A2

  公开（公告）日：2014-03-27

  Compounds having a c-Rel inhibiting property according to the formula: (1) wherein R1 and R2 are each independently selected from hydrogen atom and hydrocarbon groups having at least one and up to thirty carbon atoms and optionally substituted with one or more heteroatoms selected from halogen, nitrogen, oxygen, and sulfur; R3 is selected from hydrocarbon groups having at least one and up to thirty carbon atoms and optionally substituted with one or more heteroatoms selected from halogen, nitrogen, oxygen, and sulfur; and X1, X2, and X3 are each independently selected from oxygen and sulfur atoms. Methods for treating diseases and conditions associated with c-Rel overexpression by administering compounds of Formula (1) or a pharmaceutical composition thereof to a subject afflicted with such a disease or condition are also described.
• ——
  作者：K. A. Krasnov、V. G. Kartsev、A. S. Gorovoi、V. N. Khrustalev

  DOI：10.1023/a:1022163710687

  日期：——

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.