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

• ChemBase ID: 697584
• Molecular Formular: C24H40N4O3
• Molecular Mass: 432.5994
• Monoisotopic Mass: 432.31004116
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(CN(C)C)(C)C)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(n1cc(C(=O)NCC(CN(C)C)(C)C)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C24H40N4O3/c1-17(2)28-13-19(22(30)25-15-24(3,4)16-27(5)6)21(29)20(14-28)23(31)26-18-11-9-7-8-10-12-18/h13-14,17-18H,7-12,15-16H2,1-6H3,(H,25,30)(H,26,31)
• InChIKey: VKZDTHZVWSTURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 124.9239 cm^3
• Polarizability: 48.145256 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.138453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23674256
• LogD (pH = 7.4): 1.4896584
• Log P: 2.7322543

供应商提供(Chembridge)

• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -4.95