N3-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(3-methylbutyl)-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 598542
• Molecular Formular: C23H40N4O3
• Molecular Mass: 420.5887
• Monoisotopic Mass: 420.31004116
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(C)C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NCC(CN(C)C)(C)C)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C23H40N4O3/c1-16(2)9-10-27-12-18(21(29)24-11-17(3)4)20(28)19(13-27)22(30)25-14-23(5,6)15-26(7)8/h12-13,16-17H,9-11,14-15H2,1-8H3,(H,24,29)(H,25,30)
• InChIKey: ZCIQWXAWMVEUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39874336
• LogD (pH = 7.4): 1.3276575
• Log P: 2.5702534
• Molar Refractivity: 122.3077 cm^3
• Polarizability: 47.031513 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -4.9
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 8