4-{[(6-methoxypyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide

• ChemBase ID: 450654
• Molecular Formular: C12H14N4O3S
• Molecular Mass: 294.32956
• Monoisotopic Mass: 294.07866133
• SMILES: S(=O)(=O)(c1ccc(CNc2ncnc(c2)OC)cc1)N
• Canonical SMILES: COc1ncnc(c1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H14N4O3S/c1-19-12-6-11(15-8-16-12)14-7-9-2-4-10(5-3-9)20(13,17)18/h2-6,8H,7H2,1H3,(H2,13,17,18)(H,14,15,16)
• InChIKey: TZNVTIWSOIMDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(6-methoxypyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(6-methoxypyrimidin-4-yl)amino]methyl}benzenesulfonamide
• Synonyms: 4-{[(6-methoxypyrimidin-4-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217278
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7972523
• LogD (pH = 7.4): 0.8824619
• Log P: 0.88426125
• Molar Refractivity: 76.7768 cm^3
• Polarizability: 28.962229 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.26
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 5