2-[4-(1-methoxyethyl)phenyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 535872
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(c(nc(c(c1)C)C)c1ccc(cc1)C(OC)C)C(=O)N
• Canonical SMILES: COC(c1ccc(cc1)c1nc(C)c(cc1C(=O)N)C)C
• InChI: InChI=1S/C17H20N2O2/c1-10-9-15(17(18)20)16(19-11(10)2)14-7-5-13(6-8-14)12(3)21-4/h5-9,12H,1-4H3,(H2,18,20)
• InChIKey: JKGFLEKDAGRGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methoxyethyl)phenyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(1-methoxyethyl)phenyl]-5,6-dimethylpyridine-3-carboxamide
• Synonyms: 2-[4-(1-methoxyethyl)phenyl]-5,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.537642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.537304
• LogD (pH = 7.4): 2.575917
• Log P: 2.5764327
• Molar Refractivity: 83.3623 cm^3
• Polarizability: 32.969013 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.41
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4