5-[2-(dimethylamino)phenyl]pyridine-3-carboxamide

• ChemBase ID: 402351
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(C(=O)N)cc(c2c(N(C)C)cccc2)cnc1
• Canonical SMILES: CN(c1ccccc1c1cncc(c1)C(=O)N)C
• InChI: InChI=1S/C14H15N3O/c1-17(2)13-6-4-3-5-12(13)10-7-11(14(15)18)9-16-8-10/h3-9H,1-2H3,(H2,15,18)
• InChIKey: DDDVKIVBEIIZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethylamino)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(dimethylamino)phenyl]pyridine-3-carboxamide
• Synonyms: 5-[2-(dimethylamino)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2994757
• LogD (pH = 7.4): 1.3606453
• Log P: 1.3614829
• Molar Refractivity: 72.5443 cm^3
• Polarizability: 28.052137 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.96
• LOG S: -2.63
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3