N-methyl-N-{2-[2-(pyridin-2-yl)-1H-imidazol-1-yl]ethyl}methanesulfonamide

• ChemBase ID: 550123
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: S(=O)(=O)(N(CCn1c(ncc1)c1ncccc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCn1ccnc1c1ccccn1
• InChI: InChI=1S/C12H16N4O2S/c1-15(19(2,17)18)9-10-16-8-7-14-12(16)11-5-3-4-6-13-11/h3-8H,9-10H2,1-2H3
• InChIKey: ZCAHXSAGXKUBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[2-(pyridin-2-yl)-1H-imidazol-1-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{2-[2-(pyridin-2-yl)imidazol-1-yl]ethyl}methanesulfonamide
• Synonyms: N-methyl-N-[2-(2-pyridin-2-yl-1H-imidazol-1-yl)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.009976838
• LogD (pH = 7.4): 0.011952422
• Log P: 0.011977679
• Molar Refractivity: 82.3735 cm^3
• Polarizability: 29.206709 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.34
• LOG S: -2.85
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4