5-[1-(2-methanesulfonylethyl)-1H-imidazol-2-yl]-2-(methoxymethyl)pyrimidine

• ChemBase ID: 820562
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: c1(n(CCS(=O)(=O)C)ccn1)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)c1nccn1CCS(=O)(=O)C
• InChI: InChI=1S/C12H16N4O3S/c1-19-9-11-14-7-10(8-15-11)12-13-3-4-16(12)5-6-20(2,17)18/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: PTWWWRBEGKQMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methanesulfonylethyl)-1H-imidazol-2-yl]-2-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 5-[1-(2-methanesulfonylethyl)imidazol-2-yl]-2-(methoxymethyl)pyrimidine
• Synonyms: 2-(methoxymethyl)-5-{1-[2-(methylsulfonyl)ethyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Log P: -0.77206564
• Molar Refractivity: 84.8206 cm^3
• Polarizability: 29.74581 Å^3
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1406261
• LogD (pH = 7.4): -0.78005093

供应商提供(Chembridge)

• Log P: -1.26
• LOG S: -1.59
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0