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

• ChemBase ID: 751594
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1sccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1cccs1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3S/c1-21-19(25)16-12-23(14-6-3-2-4-7-14)13-17(18(16)24)20(26)22-10-9-15-8-5-11-27-15/h5,8,11-14H,2-4,6-7,9-10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: DLOAHRACPDJFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3900387
• LogD (pH = 7.4): 2.390039
• Log P: 2.390039
• Molar Refractivity: 105.8796 cm^3
• Polarizability: 40.161926 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: 1.1
• LOG S: -6.46
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6