methyl (2S)-2-cyclopropyl-2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]acetate

• ChemBase ID: 541832
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc(ncc1)CC)[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](n1cnc(c1c1ccnc(n1)CC)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H22N4O2/c1-3-17-22-12-11-16(24-17)20-18(14-7-5-4-6-8-14)23-13-25(20)19(15-9-10-15)21(26)27-2/h4-8,11-13,15,19H,3,9-10H2,1-2H3/t19-/m0/s1
• InChIKey: PBYOTQGEZYTVJT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-cyclopropyl-2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]acetate
• IUPAC Traditional name: methyl (2S)-2-cyclopropyl-2-[5-(2-ethylpyrimidin-4-yl)-4-phenylimidazol-1-yl]acetate
• Synonyms: methyl (2S)-cyclopropyl[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.699433
• LogD (pH = 7.4): 3.754729
• Log P: 3.755487
• Molar Refractivity: 101.772 cm^3
• Polarizability: 41.97245 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.95
• LOG S: -5.22
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 7