N-{2-[(2-amino-5-ethylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

• ChemBase ID: 679961
• Molecular Formular: C9H17N5O2S
• Molecular Mass: 259.32858
• Monoisotopic Mass: 259.11029581
• SMILES: n1c(c(cnc1N)CC)NCCNS(=O)(=O)C
• Canonical SMILES: CCc1cnc(nc1NCCNS(=O)(=O)C)N
• InChI: InChI=1S/C9H17N5O2S/c1-3-7-6-12-9(10)14-8(7)11-4-5-13-17(2,15)16/h6,13H,3-5H2,1-2H3,(H3,10,11,12,14)
• InChIKey: MEWMNOXTGBVNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-amino-5-ethylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[(2-amino-5-ethylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
• Synonyms: N-{2-[(2-amino-5-ethylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470996
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8212452
• LogD (pH = 7.4): -0.74543005
• Log P: -0.55827713
• Molar Refractivity: 68.5128 cm^3
• Polarizability: 25.344818 Å^3
• Polar Surface Area: 110.0 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: 0.48
• LOG S: -2.06
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5