N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 647656
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCCc1ncccc1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2ccccn2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)8-11-25-22(29)19-14-27(13-17(3)4)15-20(21(19)28)23(30)26-12-9-18-7-5-6-10-24-18/h5-7,10,14-17H,8-9,11-13H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: JKBNFHROOQSAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: 1-isobutyl-N-(3-methylbutyl)-4-oxo-N'-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3012621
• LogD (pH = 7.4): 2.3446746
• Log P: 2.3452592
• Molar Refractivity: 117.2968 cm^3
• Polarizability: 44.994507 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -6.6
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8