N-cyclobutyl-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 503467
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(NCc1nc(nc(c1)O)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: Oc1cc(CNS(=O)(=O)c2cccc(c2)C(=O)NC2CCC2)nc(n1)C
• InChI: InChI=1S/C17H20N4O4S/c1-11-19-14(9-16(22)20-11)10-18-26(24,25)15-7-2-4-12(8-15)17(23)21-13-5-3-6-13/h2,4,7-9,13,18H,3,5-6,10H2,1H3,(H,21,23)(H,19,20,22)
• InChIKey: WOXBWZWTAWECOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-cyclobutyl-3-{[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-cyclobutyl-3-({[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860991
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5618222
• LogD (pH = 7.4): 1.560475
• Log P: 1.5618464
• Molar Refractivity: 96.5734 cm^3
• Polarizability: 37.170578 Å^3
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.34
• LOG S: -2.96
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 5