2,6-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyridine-4-carboxamide

• ChemBase ID: 758169
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(C(=O)NCCN(CCc2ccccc2)C)cc(nc(c1)C)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H25N3O/c1-15-13-18(14-16(2)21-15)19(23)20-10-12-22(3)11-9-17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3,(H,20,23)
• InChIKey: NZVUEGKBCFVHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyridine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82050353
• LogD (pH = 7.4): 1.0116354
• Log P: 2.124409
• Molar Refractivity: 94.4459 cm^3
• Polarizability: 36.055923 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.74
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7