2-amino-4-(3,4-dihydroxyphenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile

• ChemBase ID: 481024
• Molecular Formular: C18H12FN3O2
• Molecular Mass: 321.3051832
• Monoisotopic Mass: 321.09135486
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)F)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H12FN3O2/c19-12-4-1-10(2-5-12)15-8-13(14(9-20)18(21)22-15)11-3-6-16(23)17(24)7-11/h1-8,23-24H,(H2,21,22)
• InChIKey: DWZPPBGRCDPFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-fluorophenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.360064
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.59072
• LogD (pH = 7.4): 3.5481927
• Log P: 3.5930736
• Molar Refractivity: 88.7152 cm^3
• Polarizability: 35.157616 Å^3
• Polar Surface Area: 103.16 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: 3.17
• LOG S: -3.94
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 2