N-methyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethane-1-sulfonamide

• ChemBase ID: 845817
• Molecular Formular: C11H20N4O2S
• Molecular Mass: 272.3671
• Monoisotopic Mass: 272.1306969
• SMILES: S(=O)(=O)(CCNc1nc(ncc1CCC)C)NC
• Canonical SMILES: CCCc1cnc(nc1NCCS(=O)(=O)NC)C
• InChI: InChI=1S/C11H20N4O2S/c1-4-5-10-8-14-9(2)15-11(10)13-6-7-18(16,17)12-3/h8,12H,4-7H2,1-3H3,(H,13,14,15)
• InChIKey: LYVDDMGHKZRTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethanesulfonamide
• Synonyms: N-methyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.615828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16024455
• LogD (pH = 7.4): 0.8743283
• Log P: 0.89910984
• Molar Refractivity: 73.2156 cm^3
• Polarizability: 27.768147 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -2.82
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6