4-{2-amino-3-cyano-8-hydroxy-5H,6H-benzo[h]quinolin-4-yl}benzamide

• ChemBase ID: 817376
• Molecular Formular: C21H16N4O2
• Molecular Mass: 356.37734
• Monoisotopic Mass: 356.12732577
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)c1ccc(C(=O)N)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)C(=O)N)CCc1c2ccc(c1)O
• InChI: InChI=1S/C21H16N4O2/c22-10-17-18(11-1-3-12(4-2-11)21(24)27)16-7-5-13-9-14(26)6-8-15(13)19(16)25-20(17)23/h1-4,6,8-9,26H,5,7H2,(H2,23,25)(H2,24,27)
• InChIKey: BBQKWXGLNYOTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-amino-3-cyano-8-hydroxy-5H,6H-benzo[h]quinolin-4-yl}benzamide
• IUPAC Traditional name: 4-{2-amino-3-cyano-8-hydroxy-5H,6H-benzo[h]quinolin-4-yl}benzamide
• Synonyms: 4-(2-amino-3-cyano-8-hydroxy-5,6-dihydrobenzo[h]quinolin-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.095638
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1659489
• LogD (pH = 7.4): 3.1590605
• Log P: 3.167694
• Molar Refractivity: 103.8765 cm^3
• Polarizability: 40.55559 Å^3
• Polar Surface Area: 126.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.33
• LOG S: -5.44
• Polar Surface Area: 126.02 Å^2
• Rotatable Bonds: 2