1-cyclohexyl-N3-[2-(1H-indol-3-yl)ethyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 633854
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1c[nH]c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C24H28N4O3/c1-25-23(30)19-14-28(17-7-3-2-4-8-17)15-20(22(19)29)24(31)26-12-11-16-13-27-21-10-6-5-9-18(16)21/h5-6,9-10,13-15,17,27H,2-4,7-8,11-12H2,1H3,(H,25,30)(H,26,31)
• InChIKey: ZSJMXTYWQJRRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132379
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5759192
• LogD (pH = 7.4): 2.5759194
• Log P: 2.5759196
• Molar Refractivity: 119.9658 cm^3
• Polarizability: 46.6775 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.44
• LOG S: -7.58
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 6