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

HCID 5311486CAS 150452-18-9

基本情報

標準SMILES: O=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIKey: QUUJQFQTLSFCKW-UHFFFAOYSA-N
分子式: C22H21ClN4O4
平均分子量: 440.9 g/mol
単同位体質量: 440.12513283

名称と識別子

優先名称: 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
英語名: ER21355
分子式: C22H21ClN4O4
分子量: 440.88

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 4.3
極性表面積: 96.8 Å²
水素結合供与体数: 2
水素結合受容体数: 8
回転可能結合数: 5
重原子数: 31
形式電荷: 0
複雑度: 635

物理化学的性質

沸点: 697.3 · 697.3±65.0 °C(Predicted)
比重(密度): 1.48 · 1.480±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: Soluble in DMSO
酸解離定数(Pka): 4.14 · 4.14±0.20(Predicted)

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

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.