HRID941595

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID68263

1,1'-Carbonylbis(1H-imidazole)

C7H6N4O

HCID72879

Methanesulfonamide

CH5NO2S

结构：CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1

HCID9931891

2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]acetic acid

C25H29N3O3

PRODUCTS

生成物

结构：CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1

HCID9913767

Selexipag

C26H32N4O4S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bac5ddcf03cd4bb1b67fb4a9bc457d9e
来源数据集: Validation data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Validation data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

[C:32]([n:33]1[cH:34][cH:35][n:36][cH:37]1)([n:38]1[cH:39][cH:40][n:41][cH:42]1)=[O:43].[CH3:44][S:45](=[O:46])(=[O:47])[NH2:48].[O:49]1[CH2:50][CH2:51][CH2:52][CH2:53]1.[OH2:54].[c:1]1(-[c:7]2[n:8][cH:9][c:10]([N:19]([CH:20]([CH3:21])[CH3:22])[CH2:23][CH2:24][CH2:25][CH2:26][O:27][CH2:28][C:29](=[O:30])[OH:31])[n:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1(-[c:7]2[n:8][cH:9][c:10]([N:19]([CH:20]([CH3:21])[CH3:22])[CH2:23][CH2:24][CH2:25][CH2:26][O:27][CH2:28][C:29](=[O:30])[NH:48][S:45]([CH3:44])(=[O:46])=[O:47])[n:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1