1-cyclohexyl-N3-cyclopropyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 325028
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1c(cc(cc1)OC)OC)C(=O)NC1CC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C25H31N3O5/c1-32-19-11-8-16(22(12-19)33-2)13-26-24(30)20-14-28(18-6-4-3-5-7-18)15-21(23(20)29)25(31)27-17-9-10-17/h8,11-12,14-15,17-18H,3-7,9-10,13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: IMSOVGPUHGANMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N3-cyclopropyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclohexyl-N3-cyclopropyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-cyclohexyl-N-cyclopropyl-N'-(2,4-dimethoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.338718
• LogD (pH = 7.4): 2.3387182
• Log P: 2.3387184
• Molar Refractivity: 124.2619 cm^3
• Polarizability: 47.651695 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -6.51
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6