3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 675150
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCc2nc(cc(n2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H23N5O3S/c1-4-9-19-26(24,25)15-7-5-14(6-8-15)22-17(23)18-11-16-20-12(2)10-13(3)21-16/h5-8,10,19H,4,9,11H2,1-3H3,(H2,18,22,23)
• InChIKey: KVIAMELGZHBEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• Synonyms: 4-[({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6842577
• LogD (pH = 7.4): 1.6839297
• Log P: 1.6845677
• Molar Refractivity: 100.7922 cm^3
• Polarizability: 38.51617 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.42
• LOG S: -4.02
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 6