CAS号:1015787-98-0-RO-4926219 - Gefapixant-科华智慧

1. 主信息

英文名:	Gefapixant
中文名:	RO-4926219
CAS编号:	1015787-98-0
化学分子式：	C₁₄H₁₉N₅O₄S
化学分子量：	353.40 g/mol
SMILES：	CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	5-((2,4-Diamino-5-pyrimidinyl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide AF-219 Benzenesulfonamide, 5-((2,4-diamino-5-pyrimidinyl)oxy)-2-methoxy-4-(1-methylethyl)- Gefapixant MK-7264

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	1mg	98%	320	-20°C	现货	-
科华智慧	5mg	98%	768	-20°C	现货	-
科华智慧	10mg	98%	1280	-20°C	现货	-
科华智慧	25mg	98%	2688	-20°C	现货	-
科华智慧	50mg	98%	4800	-20°C	现货	-
科华智慧	100mg	98%	7680	-20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 43 44 0 0 0 0 0 0 0999 V2000 -2.3125 -2.6576 -0.1708 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 0.9805 -1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -0.2709 0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 -2.7049 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -3.3792 -1.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 -3.1283 1.3928 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -0.9510 -0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 0.1655 1.6297 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 -0.6983 -2.3989 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -1.1842 1.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 3.1146 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 1.6838 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 0.6785 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 1.3572 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -0.9801 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 3.9774 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 3.7329 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 0.0253 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -0.6534 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 0.4251 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 0.8222 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -0.4044 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 0.6778 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -0.6287 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 3.1975 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 2.1739 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 4.0472 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 3.5611 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 4.9962 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 3.1395 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 4.7467 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 3.7993 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 -1.4322 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -3.7607 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 -3.3022 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 1.3322 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 1.5089 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 0.4028 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 1.3215 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 -0.6719 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -1.3154 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 -1.7872 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 -0.9718 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 23 1 0 0 0 0 8 24 2 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 24 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide

4.2 InChl

InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)

4.3 InChlKey

HLWURFKMDLAKOD-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型