2-amino-6-(4-fluorophenyl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 751096
• Molecular Formular: C18H12FN3O
• Molecular Mass: 305.3057832
• Monoisotopic Mass: 305.09644024
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)F)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H12FN3O/c19-13-6-4-11(5-7-13)17-9-15(16(10-20)18(21)22-17)12-2-1-3-14(23)8-12/h1-9,23H,(H2,21,22)
• InChIKey: GUJMLPAMTKQWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8952193
• LogD (pH = 7.4): 3.8920093
• Log P: 3.8966389
• Molar Refractivity: 86.7343 cm^3
• Polarizability: 34.576283 Å^3
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -4.36
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 2