1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 317337
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H28N2O2S/c1-15(2)19-10-9-18(21(25)23(19)4)20(24)22-11-6-12-26-14-17-8-5-7-16(3)13-17/h5,7-10,13,15H,6,11-12,14H2,1-4H3,(H,22,24)
• InChIKey: FLZTUAQLTQUPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-isopropyl-1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-2-oxopyridine-3-carboxamide
• Synonyms: 6-isopropyl-1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4764352
• LogD (pH = 7.4): 3.4764354
• Log P: 3.4764354
• Molar Refractivity: 112.0902 cm^3
• Polarizability: 42.14362 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -4.74
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 8