N-{[4-(dimethylsulfamoyl)phenyl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 449701
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2=C(NC(=O)NC2C)C)cc1)N(C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-10-14(11(2)19-16(22)18-10)15(21)17-9-12-5-7-13(8-6-12)25(23,24)20(3)4/h5-8,10H,9H2,1-4H3,(H,17,21)(H2,18,19,22)
• InChIKey: JMUBQQNRTZMUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-{4-[(dimethylamino)sulfonyl]benzyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600268
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6688091
• LogD (pH = 7.4): -0.66881114
• Log P: -0.6688087
• Molar Refractivity: 95.335 cm^3
• Polarizability: 36.66777 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -2.47
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4