2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide

• ChemBase ID: 574638
• Molecular Formular: C9H17N5O2S
• Molecular Mass: 259.32858
• Monoisotopic Mass: 259.11029581
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc(c1)N)C
• Canonical SMILES: Nc1cc(NCCS(=O)(=O)N(C)C)nc(n1)C
• InChI: InChI=1S/C9H17N5O2S/c1-7-12-8(10)6-9(13-7)11-4-5-17(15,16)14(2)3/h6H,4-5H2,1-3H3,(H3,10,11,12,13)
• InChIKey: FJJUDTZZWGXPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC Traditional name: 2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
• Synonyms: 2-[(6-amino-2-methylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8805015
• LogD (pH = 7.4): -1.4331894
• Log P: -0.3599264
• Molar Refractivity: 68.883 cm^3
• Polarizability: 25.341946 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.68
• LOG S: -1.09
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4