[2-(1-Methyl-5-{[5-(oxetan-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)-6-{1-oxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrazino[1,2-a]indol-2-yl}phenyl]methyl Acetate (HCID 58043838)

基本情報

標準SMILES: CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C3COC3)C4)c(=O)n(C)c2)cccc1N1CCn2c(cc3c2CCCC3)C1=O
InChIKey: ARAMBSIVNAAFHH-UHFFFAOYSA-N
分子式: C35H39N7O5
平均分子量: 637.7 g/mol
単同位体質量: 637.30126737

名称と識別子

優先名称: [2-(1-Methyl-5-{[5-(oxetan-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)-6-{1-oxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrazino[1,2-a]indol-2-yl}phenyl]methyl Acetate
IUPAC: [2-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

名称と別名

SCHEMBL1393454ARAMBSIVNAAFHH-UHFFFAOYSA-N[2-(1-Methyl-5-{[5-(oxetan-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)-6-{1-oxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrazino [1,2-a]indol-2-yl}phenyl]methyl Acetate[2-(1-Methyl-5-{[5-(oxetan-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)-6-{1-oxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrazino[1,2-a]indol-2-yl}phenyl]methyl Acetate

データベース識別子

PubChem CID: 58043838

物性

構造計算による物性

XLogP: 2
極性表面積: 114 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 47
形式電荷: 0
複雑度: 1,300

化合物ノート

読み込み中…