2-amino-8-hydroxy-4-(pyridin-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase ID: 837869
• Molecular Formular: C19H14N4O
• Molecular Mass: 314.34066
• Monoisotopic Mass: 314.11676109
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)c1cnccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccnc1)CCc1c2ccc(c1)O
• InChI: InChI=1S/C19H14N4O/c20-9-16-17(12-2-1-7-22-10-12)15-5-3-11-8-13(24)4-6-14(11)18(15)23-19(16)21/h1-2,4,6-8,10,24H,3,5H2,(H2,21,23)
• InChIKey: SDXPUNXTQQHPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-hydroxy-4-(pyridin-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-8-hydroxy-4-(pyridin-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• Synonyms: 2-amino-8-hydroxy-4-pyridin-3-yl-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.094996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0554736
• LogD (pH = 7.4): 3.0901697
• Log P: 3.0993814
• Molar Refractivity: 92.6412 cm^3
• Polarizability: 36.862667 Å^3
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -5.38
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 1