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

• ChemBase ID: 379751
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)C
• InChI: InChI=1S/C26H27N3O4/c1-28(14-19-9-6-10-21(13-19)33-2)26(32)23-17-29(15-18-7-4-3-5-8-18)16-22(24(23)30)25(31)27-20-11-12-20/h3-10,13,16-17,20H,11-12,14-15H2,1-2H3,(H,27,31)
• InChIKey: YNBWOMIVDUXKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.025005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.645268
• LogD (pH = 7.4): 2.6452682
• Log P: 2.6452682
• Molar Refractivity: 126.2938 cm^3
• Polarizability: 48.062424 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -5.61
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7