N3-tert-butyl-N5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 859164
• Molecular Formular: C24H33N3O5
• Molecular Mass: 443.53592
• Monoisotopic Mass: 443.24202117
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1cc(c(cc1)OC)OC)C(=O)NC(C)(C)C
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(cc(c2=O)C(=O)NC(C)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C24H33N3O5/c1-15(2)27-13-17(21(28)18(14-27)23(30)26-24(3,4)5)22(29)25-11-10-16-8-9-19(31-6)20(12-16)32-7/h8-9,12-15H,10-11H2,1-7H3,(H,25,29)(H,26,30)
• InChIKey: XVGHERSBOZOJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-tert-butyl-N5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-tert-butyl-N5-[2-(3,4-dimethoxyphenyl)ethyl]-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(tert-butyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854529
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1898866
• LogD (pH = 7.4): 2.189887
• Log P: 2.189887
• Molar Refractivity: 123.7645 cm^3
• Polarizability: 47.261272 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -6.13
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6