4-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide

• ChemBase ID: 674705
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2C)CC)N)cc1)N
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H19N5O2S/c1-3-12-9(2)13(19-14(15)18-12)17-8-10-4-6-11(7-5-10)22(16,20)21/h4-7H,3,8H2,1-2H3,(H2,16,20,21)(H3,15,17,18,19)
• InChIKey: WHLCWIFFOZUOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzenesulfonamide
• Synonyms: 4-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.218594
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.109002486
• LogD (pH = 7.4): 1.1753951
• Log P: 1.6426625
• Molar Refractivity: 88.9061 cm^3
• Polarizability: 32.919693 Å^3
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -2.3
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 5