4-[N-(2,4-Diamino-6-pteridinyl)methyl-N-methyl]amino-3-trifluoromethylbenzoic Acid | 153304-66-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 蝶啶及其衍生物
• 英文名称: 4-[N-(2,4-Diamino-6-pteridinyl)methyl-N-methyl]amino-3-trifluoromethylbenzoic Acid
• 英文别名: 4-[(2,4-Diaminopteridin-6-yl)methyl-methylamino]-3-(trifluoromethyl)benzoic acid
• CAS: 153304-66-6
• 化学式: C₁₆H₁₄F₃N₇O₂
• 分子量: 393.328
• InChiKey: PGUAZQMQRZOCJE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  144
• 氢给体数：
  3
• 氢受体数：
  12

文献信息

• Methotrexate derivatives
  申请人：CHUGAI SEIYAKU KABUSHIKI KAISHA

  公开号：US20030171376A1

  公开（公告）日：2003-09-11

  Antirheumatic agent containing as an active ingredient a compound resented by the following general formula (II): 1 {where W is a group represented by the general formula: 2 [where R 1 is a lower alkyl group having 1-4 carbon atoms; R 2 is a lower alkyl group having 1-4 carbon atoms or a trifluoromethyl group; R 3 is a hydrogen atom, a lower alkyl group having 1-4 carbon atoms or a trifluoromethyl group; R 4 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms: R 5 is a group represented by the general formula COOR 6 (where R 6 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms) or a group represented by the formula SO 3 H; and n is an integer of 1-4) or the general formula: 3 {where R7 is a lower alkyl group having 1-4 carbon atoms; R 8 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms; R 9 is a group represented by the general formula COOR 10 (where R 10 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms) or a group represented by the formula SO 3 H; and m is an integer of 1-4], or the general formula: 4 [where R 11 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms; R 12 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms; R 13 is a group represent by the general formula COOR 14 (where R 14 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms) or a group represented by the formula SO 3 H; and l is an integer of 1 4], or the general formula: 5 [where R 15 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms; R 16 is a hydrogen atom or a lower alkyl group having 1-4 carbon atoms; and k is an integer of 2 or 3]}. All compounds represented by the general formula (II) 5 are novel except in the case where k is 2.

  抗风湿药物的活性成分是一种由以下通式（II）表示的化合物：1{其中W是由通式2表示的基团[其中R1是具有1-4个碳原子的低碳基基团；R2是具有1-4个碳原子的低碳基基团或三氟甲基基团；R3是氢原子，具有1-4个碳原子的低碳基基团或三氟甲基基团；R4是氢原子或具有1-4个碳原子的低碳基基团：R5是由通式COOR6（其中R6是氢原子或具有1-4个碳原子的低碳基基团）表示的基团或由式SO3H表示的基团；n是1-4的整数]或通式3{其中R7是具有1-4个碳原子的低碳基基团；R8是氢原子或具有1-4个碳原子的低碳基基团；R9是由通式COOR10（其中R10是氢原子或具有1-4个碳原子的低碳基基团）表示的基团或由式SO3H表示的基团；m是1-4的整数]，或通式4[其中R11是氢原子或具有1-4个碳原子的低碳基基团；R12是氢原子或具有1-4个碳原子的低碳基基团；R13是由通式COOR14（其中R14是氢原子或具有1-4个碳原子的低碳基基团）表示的基团或由式SO3H表示的基团；l是1-4的整数]，或通式5[其中R15是氢原子或具有1-4个碳原子的低碳基基团；R16是氢原子或具有1-4个碳原子的低碳基基团；k是2或3的整数]}。除k为2的情况外，由通式（II）5表示的所有化合物均为新颖的。
• METHOTREXATE DERIVATIVE
  申请人：Chugai Seiyaku Kabushiki Kaisha

  公开号：EP0632038A1

  公开（公告）日：1995-01-04

  A compound represented by general formula (II) and an antirheumatic containing the same as the active ingredient, wherein W represents a group represented by any of the general formulae (III, (IV), (V), (VI).

  由通式(II)代表的化合物和含有该化合物作为活性成分的抗风湿剂，其中 W 代表由通式(III、(IV)、(V)、(VI)中任何一个所代表的基团。
• US6559149B1
  申请人：——

  公开号：US6559149B1

  公开（公告）日：2003-05-06