1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 472429
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCc2cccc(n2)C)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C27H32N4O4/c1-18(2)12-13-28-26(33)22-16-31(15-20-9-5-6-11-24(20)35-4)17-23(25(22)32)27(34)29-14-21-10-7-8-19(3)30-21/h5-11,16-18H,12-15H2,1-4H3,(H,28,33)(H,29,34)
• InChIKey: BTARGVRWSURVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-(2-methoxybenzyl)-N-(3-methylbutyl)-N'-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4757674
• LogD (pH = 7.4): 2.5609107
• Log P: 2.5621154
• Molar Refractivity: 134.5205 cm^3
• Polarizability: 51.501625 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -6.58
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8