N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 634200
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(CCSc1ccc(cc1)C)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13(2)11-15-12-17(21-19(24)20-15)18(23)22(4)9-10-25-16-7-5-14(3)6-8-16/h5-8,12-13H,9-11H2,1-4H3,(H,20,21,24)
• InChIKey: HFIIIPLWZVFDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: 6-isobutyl-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3495004
• LogD (pH = 7.4): 3.3472595
• Log P: 3.3495293
• Molar Refractivity: 104.5508 cm^3
• Polarizability: 39.40811 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.05
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 7