Tert-butyl 2-(4-((5,6-diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetate

HCID 69357196

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 475084-96-9
표준 SMILES: CC(C)N(CCCCOCC(=O)OC(C)(C)C)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: TUQMNTRUQSTQNJ-UHFFFAOYSA-N
분자식: C29H37N3O3
평균 분자량: 475.6 g/mol

이름 및 식별자

우선 이름: 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
영어명: ( 2-{4-[N-(5,6-diphenylpyrazin-2-yl)-N-isopropylamino]butyloxy}acetic acid tert-butylester )
분자식: C29H37N3O3
분자량: 475.62

이름 및 동의어

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

이름 더 보기

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 )

데이터베이스 식별자

CAS: 475084-96-9
PubChem CID: 69357196
UNII: W59XCR6VNY

물성

구조 계산 물성

XLogP: 5.8
극성 표면적: 64.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 13
무거운 원자 수: 35
형식 전하: 0
복잡도: 609

물리화학적 성질

끓는 점: 592.3 · 592.3±50.0 °C(Predicted)
밀도: 1.09 · 1.090±0.06 g/cm3(Predicted)
산도 계수 (pKa): 2.4 · 2.40±0.10(Predicted)

화학 및 산업

응용 분야 · 1건

용도2-{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.