2-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 551173
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: n1(c(c2cnc(nc2)CC)ncc1)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1cnc(nc1)CC
• InChI: InChI=1S/C16H18N4OS/c1-3-15-18-9-12(10-19-15)16-17-6-7-20(16)11-13(21-2)14-5-4-8-22-14/h4-10,13H,3,11H2,1-2H3
• InChIKey: SIRMFIGJHHDDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-ethyl-5-{1-[2-methoxy-2-(2-thienyl)ethyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5237303
• LogD (pH = 7.4): 2.9045327
• Log P: 2.913279
• Molar Refractivity: 97.1429 cm^3
• Polarizability: 33.6129 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6