2-(2-fluoro-5-methylphenyl)-6-methylpyridine-3-carboxamide

• ChemBase ID: 865064
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)c1nc(C)ccc1C(=O)N)F
• InChI: InChI=1S/C14H13FN2O/c1-8-3-6-12(15)11(7-8)13-10(14(16)18)5-4-9(2)17-13/h3-7H,1-2H3,(H2,16,18)
• InChIKey: ISUCKMZSVMBOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-5-methylphenyl)-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-(2-fluoro-5-methylphenyl)-6-methylpyridine-3-carboxamide
• Synonyms: 2-(2-fluoro-5-methylphenyl)-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4247727
• LogD (pH = 7.4): 2.4267576
• Log P: 2.4267828
• Molar Refractivity: 67.5928 cm^3
• Polarizability: 26.396273 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.48
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2