3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea

• ChemBase ID: 690768
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2nc(cc(n2)C)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-8-12(2)19-15(18-11)10-17-16(23)20-13-6-5-7-14(9-13)21-26(24,25)22(3)4/h5-9,21H,10H2,1-4H3,(H2,17,20,23)
• InChIKey: HSBNAJZWRHQVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[(4,6-dimethylpyrimidin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.45720458
• LogD (pH = 7.4): 0.45732024
• Log P: 0.45751026
• Molar Refractivity: 99.7163 cm^3
• Polarizability: 38.243446 Å^3
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.82
• LOG S: -2.66
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 4