1-(6-Chloro-4-(3,4-methylenedioxybenzyl)aminoquinazolin-2-yl)piperidine-4-carboxylic acid

HCID 5311486CAS 150452-18-9

기본 정보

표준 SMILES: O=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIKey: QUUJQFQTLSFCKW-UHFFFAOYSA-N
분자식: C22H21ClN4O4
평균 분자량: 440.9 g/mol
단동위원소 질량: 440.12513283

이름 및 식별자

우선 이름: 1-(6-Chloro-4-(3,4-methylenedioxybenzyl)aminoquinazolin-2-yl)piperidine-4-carboxylic acid
IUPAC: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid
영어명: ER21355
분자식: C22H21ClN4O4
분자량: 440.88

이름 및 동의어

1-(6-chloro-4-(3,4-methylenedioxybenzyl)aminoquinazolin-2-yl)piperidine-4-carboxylic acidRefChem:907419150452-18-9ER21355CHEMBL705691-(4-{[(1,3-dioxaindan-5-yl)methyl]amino}-6-chloroquinazolin-2-yl)piperidine-4-carboxylic acidSCHEMBL149748orb1709748QUUJQFQTLSFCKW-UHFFFAOYSA-NDTXSID301356825BDBM50059063EBC-44187

이름 더 보기

ER21355,ER-213554-Piperidinecarboxylic acid, 1-[4-[(1,3-benzodioxol-5-ylmethyl)amino]-6-chloro-2-quinazolinyl]-

AKOS040733119CS-6797DB-126808HY-101826EN300-150784T112202- (4-Carboxypiperidino)-4- (3,4-methylenedioxybenzyl)amino-6-chloroquinazoline2-(4-carboxypiperidino)-4- (3,4-methylenedioxybenzyl)amino-6-chloroquinazoline

데이터베이스 식별자

CAS: 150452-18-9
PubChem CID: 5311486
DTXSID: DTXSID301356825
ChEMBL: CHEMBL70569

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 96.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 8
회전 가능 결합 수: 5
무거운 원자 수: 31
형식 전하: 0
복잡도: 635

물리화학적 성질

끓는 점: 697.3 · 697.3±65.0 °C(Predicted)
밀도: 1.48 · 1.480±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: DMSO에 용해됨
산도 계수 (pKa): 4.14 · 4.14±0.20(Predicted)

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.