N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 779243
• Molecular Formular: C15H17FN4O4S
• Molecular Mass: 368.3832832
• Monoisotopic Mass: 368.09545426
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H17FN4O4S/c1-9-7-10(2)20(15(22)19-9)6-5-18-14(21)12-8-11(25(17,23)24)3-4-13(12)16/h3-4,7-8H,5-6H2,1-2H3,(H,18,21)(H2,17,23,24)
• InChIKey: SDZYHIXAVGNCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33984685
• LogD (pH = 7.4): -0.3425162
• Log P: -0.33981264
• Molar Refractivity: 90.7095 cm^3
• Polarizability: 33.99646 Å^3
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -2.51
• Polar Surface Area: 124.15 Å^2
• Rotatable Bonds: 5