N-butyl-3-{[(4,6-dimethylpyrimidin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 611423
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NCc1nc(cc(n1)C)C)c1cc(C(=O)NCCCC)ccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-5-9-19-18(23)15-7-6-8-16(11-15)26(24,25)20-12-17-21-13(2)10-14(3)22-17/h6-8,10-11,20H,4-5,9,12H2,1-3H3,(H,19,23)
• InChIKey: WCPZKAFDMVMLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8225565
• LogD (pH = 7.4): 1.8214806
• Log P: 1.8228588
• Molar Refractivity: 100.9319 cm^3
• Polarizability: 39.00002 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -3.99
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 7