CAS 475084-96-9 Tert-butyl 2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetate (HCID 69357196)

基本情報

CAS: 475084-96-9
標準SMILES: CC(C)N(CCCCOCC(=O)OC(C)(C)C)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: TUQMNTRUQSTQNJ-UHFFFAOYSA-N
分子式: C29H37N3O3
平均分子量: 475.6 g/mol

名称と識別子

優先名称: Tert-butyl 2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetate
IUPAC: tert-butyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetate
英語名: ( 2-{4-[N-(5,6-diphenylpyrazin-2-yl)-N-isopropylamino]butyloxy}acetic acid tert-butylester )
分子式: C29H37N3O3
分子量: 475.62

名称と別名

475084-96-9tert-butyl 2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetateSelexipag impurity Dtert-butyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetate2-{4-[N-(5,6-diphenylpyrazin-2-yl)-N-isopropylamino]butyloxy}acetic Acid Tert-Butyl EsterAcetic acid, [4-[(5,6-diphenylpyrazinyl)(1-methylethyl)amino]butoxy]-, 1,1-dimethylethyl esterW59XCR6VNYSCHEMBL5218495TUQMNTRUQSTQNJ-UHFFFAOYSA-NDB-1165611,1-Dimethylethyl 2-[4-[(5,6-diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]acetateAcetic acid, 2-[4-[(5,6-diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-, 1,1-dimethylethyl ester

名称をさらに表示

Selexipag Impurity 84-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]-1-butanol[4-[(5,6-Diphenylpyrazinyl)(1-methylethyl)amino]butoxy]acetic acid 1,1-dimethylethyl ester( 2-{4-[N-(5,6-diphenylpyrazin-2-yl)-N-isopropylamino]butyloxy}acetic acid tert-butylester )

物性

構造計算による物性

XLogP: 5.8
極性表面積: 64.6 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 13
重原子数: 35
形式電荷: 0
複雑度: 609

物理化学的性質

沸点: 592.3 · 592.3±50.0 °C(Predicted)
比重(密度): 1.09 · 1.090±0.06 g/cm3(Predicted)
酸解離定数(Pka): 2.4 · 2.40±0.10(Predicted)

化学と産業

応用分野 · 1 件

使用2-{4-[N-(5,6-Diphenylpyrazin-2-yl)-N-isopropylamino]butyloxy}acetic acid tert-butyl ester is an impurity of Selexipag (S253150), an orally available, highly selective, long-acting prostacyclin (IP) receptor agonist prodrug. It is a potential drug for the treatment of various vascular disorders such as pulmonary arterial hypertension and arteriosclerosis obliterans.