3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide

• ChemBase ID: 768498
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H21N3O2/c1-16-6-5-9-20(26)24(16)15-12-19(25)23-21(17-7-3-2-4-8-17)18-10-13-22-14-11-18/h2-11,13-14,21H,12,15H2,1H3,(H,23,25)
• InChIKey: MNVCCDOGMMCNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7590964
• LogD (pH = 7.4): 1.8638178
• Log P: 1.865381
• Molar Refractivity: 103.0025 cm^3
• Polarizability: 38.637806 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -1.7
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6