N-(4-{2-amino-3-cyano-7-hydroxy-5H-indeno[1,2-b]pyridin-4-yl}phenyl)acetamide

• ChemBase ID: 316108
• Molecular Formular: C21H16N4O2
• Molecular Mass: 356.37734
• Monoisotopic Mass: 356.12732577
• SMILES: c12c(c(c(c(n1)N)C#N)c1ccc(NC(=O)C)cc1)Cc1c2ccc(c1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)NC(=O)C)Cc1c2ccc(c1)O
• InChI: InChI=1S/C21H16N4O2/c1-11(26)24-14-4-2-12(3-5-14)19-17-9-13-8-15(27)6-7-16(13)20(17)25-21(23)18(19)10-22/h2-8,27H,9H2,1H3,(H2,23,25)(H,24,26)
• InChIKey: IWQAINPJZYSVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-amino-3-cyano-7-hydroxy-5H-indeno[1,2-b]pyridin-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{2-amino-3-cyano-7-hydroxy-5H-indeno[1,2-b]pyridin-4-yl}phenyl)acetamide
• Synonyms: N-[4-(2-amino-3-cyano-7-hydroxy-5H-indeno[1,2-b]pyridin-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.261631
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1082113
• LogD (pH = 7.4): 3.1042705
• Log P: 3.1101954
• Molar Refractivity: 105.0601 cm^3
• Polarizability: 40.84514 Å^3
• Polar Surface Area: 112.03 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: 3.21
• LOG S: -5.33
• Polar Surface Area: 112.03 Å^2
• Rotatable Bonds: 2