2-fluoro-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-sulfamoylbenzamide

• ChemBase ID: 413717
• Molecular Formular: C13H13FN4O4S
• Molecular Mass: 340.3301232
• Monoisotopic Mass: 340.06415414
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(nc(c2)O)C)c(cc1)F)N
• Canonical SMILES: Oc1cc(CNC(=O)c2cc(ccc2F)S(=O)(=O)N)nc(n1)C
• InChI: InChI=1S/C13H13FN4O4S/c1-7-17-8(4-12(19)18-7)6-16-13(20)10-5-9(23(15,21)22)2-3-11(10)14/h2-5H,6H2,1H3,(H,16,20)(H2,15,21,22)(H,17,18,19)
• InChIKey: REYSKWWRAIYPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549118
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6171646
• LogD (pH = 7.4): 0.61440146
• Log P: 0.61720705
• Molar Refractivity: 80.0809 cm^3
• Polarizability: 30.36426 Å^3
• Polar Surface Area: 135.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.44
• LOG S: -1.76
• Polar Surface Area: 135.27 Å^2
• Rotatable Bonds: 4