1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase ID: 687649
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCc2nc(cc(n2)C)C)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H21N5O3S/c1-10-4-5-13(25(17,23)24)9-14(10)21-16(22)18-7-6-15-19-11(2)8-12(3)20-15/h4-5,8-9H,6-7H2,1-3H3,(H2,17,23,24)(H2,18,21,22)
• InChIKey: HDWNKEASUCTPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC Traditional name: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2-methyl-5-sulfamoylphenyl)urea
• Synonyms: 3-[({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}carbonyl)amino]-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2958058
• LogD (pH = 7.4): 1.2960838
• Log P: 1.296575
• Molar Refractivity: 96.3635 cm^3
• Polarizability: 36.61142 Å^3
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.4
• LOG S: -2.19
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 5