1-cyclohexyl-N3-methyl-4-oxo-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 689469
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(Cc1cscc1)C)C1CCCCC1
• InChI: InChI=1S/C21H27N3O3S/c1-14(10-15-8-9-28-13-15)23-21(27)18-12-24(16-6-4-3-5-7-16)11-17(19(18)25)20(26)22-2/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: SDFVNQNDWYNRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6741743
• LogD (pH = 7.4): 2.6741745
• Log P: 2.6741745
• Molar Refractivity: 110.4039 cm^3
• Polarizability: 41.995785 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -6.3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6