N-methyl-2-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)ethane-1-sulfonamide

• ChemBase ID: 558005
• Molecular Formular: C11H20N4O2S2
• Molecular Mass: 304.4321
• Monoisotopic Mass: 304.1027679
• SMILES: S(=O)(=O)(CCNCc1cnc(nc1)SCCC)NC
• Canonical SMILES: CCCSc1ncc(cn1)CNCCS(=O)(=O)NC
• InChI: InChI=1S/C11H20N4O2S2/c1-3-5-18-11-14-8-10(9-15-11)7-13-4-6-19(16,17)12-2/h8-9,12-13H,3-7H2,1-2H3
• InChIKey: QQSBEQDQGLKKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-({[2-(propylsulfanyl)pyrimidin-5-yl]methyl}amino)ethanesulfonamide
• Synonyms: N-methyl-2-({[2-(propylthio)pyrimidin-5-yl]methyl}amino)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7435231
• LogD (pH = 7.4): -0.07260452
• Log P: 0.35973066
• Molar Refractivity: 79.1154 cm^3
• Polarizability: 31.370977 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -1.13
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8