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

• ChemBase ID: 583835
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NC(c1sccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C19H25N3O3S/c1-12(2)7-8-22-10-14(18(24)20-4)17(23)15(11-22)19(25)21-13(3)16-6-5-9-26-16/h5-6,9-13H,7-8H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: CNAYPTGOJXZGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.565691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3296
• LogD (pH = 7.4): 2.3296
• Log P: 2.3296003
• Molar Refractivity: 102.841 cm^3
• Polarizability: 39.04584 Å^3
• Polar Surface Area: 78.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -5.79
• Polar Surface Area: 80.2 Å^2