2-amino-6-hydroxy-4-[2-(2-hydroxyethoxy)phenyl]-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase ID: 694849
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: c12c(c(c(c(n1)N)C#N)c1c(OCCO)cccc1)Cc1c2cccc1O
• Canonical SMILES: OCCOc1ccccc1c1c(C#N)c(N)nc2c1Cc1c2cccc1O
• InChI: InChI=1S/C21H17N3O3/c22-11-16-19(13-4-1-2-7-18(13)27-9-8-25)15-10-14-12(5-3-6-17(14)26)20(15)24-21(16)23/h1-7,25-26H,8-10H2,(H2,23,24)
• InChIKey: QMNWZPNAMMJEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-hydroxy-4-[2-(2-hydroxyethoxy)phenyl]-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-hydroxy-4-[2-(2-hydroxyethoxy)phenyl]-5H-indeno[1,2-b]pyridine-3-carbonitrile
• Synonyms: 2-amino-6-hydroxy-4-[2-(2-hydroxyethoxy)phenyl]-5H-indeno[1,2-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.848762
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0240722
• LogD (pH = 7.4): 3.0096073
• Log P: 3.0247118
• Molar Refractivity: 102.9526 cm^3
• Polarizability: 40.943924 Å^3
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.73
• LOG S: -4.95
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 4