2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 484362
• Molecular Formular: C16H12FN5O
• Molecular Mass: 309.2977832
• Monoisotopic Mass: 309.10258825
• SMILES: c1(c(c(nc(c2c(cc(cc2)O)F)c1)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1ccc(cc1F)O
• InChI: InChI=1S/C16H12FN5O/c1-8-15(21-7-20-8)11-5-14(22-16(19)12(11)6-18)10-3-2-9(23)4-13(10)17/h2-5,7,23H,1H3,(H2,19,22)(H,20,21)
• InChIKey: MYCGHZICUKVGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5-methyl-3H-imidazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(4-methyl-1H-imidazol-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.778955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2274038
• LogD (pH = 7.4): 1.6538016
• Log P: 1.7083931
• Molar Refractivity: 84.1581 cm^3
• Polarizability: 33.12924 Å^3
• Polar Surface Area: 111.61 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: 3.77
• LOG S: -4.36
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 2