2-cyclopropyl-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 420544
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(CCSc1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc([nH]c1=O)C1CC1)CCSc1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O2S/c1-3-22(10-11-25-15-8-4-13(2)5-9-15)19(24)16-12-20-17(14-6-7-14)21-18(16)23/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,20,21,23)
• InChIKey: GDCLCEXUCPGDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-ethyl-N-{2-[(4-methylphenyl)thio]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5387077
• LogD (pH = 7.4): 2.5281012
• Log P: 2.5388467
• Molar Refractivity: 101.2797 cm^3
• Polarizability: 38.681206 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: 1.98
• LOG S: -3.5
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 7