N3-cyclopropyl-1-[(3-methoxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 458484
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)NC1CC1
• InChI: InChI=1S/C26H27N3O4/c1-17-6-8-18(9-7-17)13-27-25(31)22-15-29(14-19-4-3-5-21(12-19)33-2)16-23(24(22)30)26(32)28-20-10-11-20/h3-9,12,15-16,20H,10-11,13-14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: PBMPKFSYBHVKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclopropyl-1-[(3-methoxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclopropyl-1-[(3-methoxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclopropyl-1-(3-methoxybenzyl)-N'-(4-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.57578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9350133
• LogD (pH = 7.4): 2.9350135
• Log P: 2.9350135
• Molar Refractivity: 126.4383 cm^3
• Polarizability: 47.985622 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -6.96
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7