4-(5-(3-(2-hydroxyethyl)-6-methyl-2,4-dioxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidin-5-yl)-4-isopropyl-1H-pyrazol-1-yl)benzonitrile | 1421963-27-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(5-(3-(2-hydroxyethyl)-6-methyl-2,4-dioxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidin-5-yl)-4-isopropyl-1H-pyrazol-1-yl)benzonitrile
• 英文别名: 4-[5-[1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-propan-2-ylpyrazol-1-yl]benzonitrile
• CAS: 1421963-27-0
• 化学式: C₂₇H₂₄F₃N₅O₃
• 分子量: 523.514
• InChiKey: PLWLMORYNJKZMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-(5-(4-bromo-1-(4-cyanophenyl)-1H-pyrazol-5-yl)-4-methyl-2,6-dioxo-3-(3-(trifluoromethyl)phenyl)-2,3-dihydropyrimidin-1(6H)-yl)ethylacetate 、 异丙烯基硼酸频哪醇酯 在 四(三苯基膦)钯 、 水 、 sodium carbonate 、 palladium on activated charcoal 、 氢气 作用下， 以 乙二醇二甲醚 、 甲醇 为溶剂， 反应 13.0h， 以62.6 mg的产率得到4-(5-(3-(2-hydroxyethyl)-6-methyl-2,4-dioxo-1-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydropyrimidin-5-yl)-4-isopropyl-1H-pyrazol-1-yl)benzonitrile
  参考文献：
  名称：

  EP2740728

  摘要：

  公开号：

文献信息

• URACIL DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES
  申请人：Shiro Tomoya

  公开号：US20140179670A1

  公开（公告）日：2014-06-26

  The present invention provides: an uracil derivative represented by general formula (I) or a physiologically acceptable salt thereof (in the formula, R 1 represents a hydrogen atom, a C 1-10 alkyl group, a C 2-6 alkene group or a 3- to 6-membered saturated or 4- to 6-membered unsaturated aliphatic ring group which may contain 1 to 2 hetero atoms independently selected from the group consisting of N, O and S; R 2 represents a hydrogen atom, a halogen atom, a cyano group, —NR c R d , —N═CHN(CH 3 ) 2 , or an C 1-3 alkyl group; Ar 1 and Ar 2 independently represent a 5- to 6-membered aromatic ring group which may contain 1 to 3 hetero atoms independently selected from the group consisting of N, O and S; and L represents a 6-membered aromatic ring group which may contain 1 to 4 nitrogen atoms, a pyrazole group, a triazole group, or an imidazole group); and a therapeutic agent or prophylactic agent for various inflammatory diseases associated with elastase, comprises the compound or the like as an active ingredient.

  本发明提供：一种尿嘧啶衍生物，其由通式（I）表示，或其生理上可接受的盐（在该式中，R1代表氢原子，C1-10烷基，C2-6烯基或3-至6-成员饱和或4-至6-成员不饱和的脂肪环基，该环基可以独立地选择来自N，O和S的1到2个杂原子；R2代表氢原子，卤素原子，氰基，—NRcRd，—N═CHN(CH3)2或C1-3烷基；Ar1和Ar2独立地表示5-至6-成员芳香环基，该环基可以独立地选择来自N，O和S的1到3个杂原子；L表示6-成员芳香环基，该环基可以包含1到4个氮原子，吡唑基，三唑基或咪唑基）；以及用作与弹性酶相关的各种炎症性疾病的治疗剂或预防剂，包括该化合物或类似物作为活性成分。
• Uracil derivative and use thereof for medical purposes
  申请人：Shiro Tomoya

  公开号：US09040516B2

  公开（公告）日：2015-05-26

  The present invention provides: an uracil derivative represented by general formula (I) or a physiologically acceptable salt thereof (in the formula, R1 represents a hydrogen atom, a C1-10 alkyl group, a C2-6 alkene group or a 3- to 6-membered saturated or 4- to 6-membered unsaturated aliphatic ring group which may contain 1 to 2 hetero atoms independently selected from the group consisting of N, O and S; R2 represents a hydrogen atom, a halogen atom, a cyano group, —NRcRd, —N═CHN(CH3)2, or an C1-3 alkyl group; Ar1 and Ar2 independently represent a 5- to 6-membered aromatic ring group which may contain 1 to 3 hetero atoms independently selected from the group consisting of N, O and S; and L represents a 6-membered aromatic ring group which may contain 1 to 4 nitrogen atoms, a pyrazole group, a triazole group, or an imidazole group); and a therapeutic agent or prophylactic agent for various inflammatory diseases associated with elastase, comprises the compound or the like as an active ingredient.

  本发明提供了一种尿嘧啶衍生物，其通式表示为（I），或其生理上可接受的盐（在该式中，R1代表氢原子，C1-10烷基，C2-6烯基或3-至6-成员饱和或4-至6-成员不饱和的脂肪环基，该环基可以独立地选择从N，O和S组成的1到2个杂原子；R2代表氢原子，卤原子，氰基，—NRcRd，—N═CHN(CH3)2或C1-3烷基；Ar1和Ar2独立地代表5-至6-成员芳香环基，该环基可以独立地选择从N，O和S组成的1到3个杂原子；L代表6-成员芳香环基，该环基可以包含1到4个氮原子，吡唑基，三唑基或咪唑基）；以及治疗与弹性蛋白酶相关的各种炎症性疾病的治疗剂或预防剂，其中该化合物或类似物作为活性成分。
• US9040516B2
  申请人：——

  公开号：US9040516B2

  公开（公告）日：2015-05-26
• EP2740728
  申请人：——

  公开号：——

  公开（公告）日：——