N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 506589
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: c1(=O)n(CC(=O)NCCS(=O)(=O)CC(C)C)cccn1
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C12H19N3O4S/c1-10(2)9-20(18,19)7-5-13-11(16)8-15-6-3-4-14-12(15)17/h3-4,6,10H,5,7-9H2,1-2H3,(H,13,16)
• InChIKey: CVVWQHJFAJMQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.956161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4518287
• LogD (pH = 7.4): -1.4518287
• Log P: -1.4518287
• Molar Refractivity: 74.5076 cm^3
• Polarizability: 29.292322 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.32
• LOG S: -1.58
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 7