2-amino-4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 493714
• Molecular Formular: C19H14FN3O3
• Molecular Mass: 351.3311632
• Monoisotopic Mass: 351.10191954
• SMILES: c1(c(c2cc(c(c(c2)OC)O)F)cc(nc1N)c1ccc(cc1)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)c(c(c1)OC)O)c1ccc(cc1)O
• InChI: InChI=1S/C19H14FN3O3/c1-26-17-7-11(6-15(20)18(17)25)13-8-16(23-19(22)14(13)9-21)10-2-4-12(24)5-3-10/h2-8,24-25H,1H3,(H2,22,23)
• InChIKey: UYNZIACGMKEMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-6-(4-hydroxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9127617
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4321885
• LogD (pH = 7.4): 3.3178432
• Log P: 3.4354022
• Molar Refractivity: 95.1784 cm^3
• Polarizability: 37.67113 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: 2.88
• LOG S: -3.91
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 3