1-(cyclohexylmethyl)-N3-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 817484
• Molecular Formular: C24H40N4O3
• Molecular Mass: 432.5994
• Monoisotopic Mass: 432.31004116
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC(CN(C)C)(C)C)C(=O)NC(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(C)C)(C)C)C
• InChI: InChI=1S/C24H40N4O3/c1-17(2)26-23(31)20-14-28(12-18-10-8-7-9-11-18)13-19(21(20)29)22(30)25-15-24(3,4)16-27(5)6/h13-14,17-18H,7-12,15-16H2,1-6H3,(H,25,30)(H,26,31)
• InChIKey: RVYFWNWRHYIKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.213072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36629826
• LogD (pH = 7.4): 1.3601024
• Log P: 2.6026983
• Molar Refractivity: 125.0537 cm^3
• Polarizability: 48.145256 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -4.78
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 7