ethyl 2-oxo-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 487900
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1ncccc1)CC1OCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O4/c1-2-25-17(23)16-15(20-18(24)21-16)12-22(11-14-7-5-9-26-14)10-13-6-3-4-8-19-13/h3-4,6,8,14H,2,5,7,9-12H2,1H3,(H2,20,21,24)
• InChIKey: XQTKTLBQMUABAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-1,3-dihydroimidazole-4-carboxylate
• Synonyms: ethyl 2-oxo-5-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-2,3-dihydro-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.847892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6453519
• LogD (pH = 7.4): 0.8488491
• Log P: 0.86655754
• Molar Refractivity: 96.4454 cm^3
• Polarizability: 37.041256 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.62
• LOG S: -1.91
• Polar Surface Area: 100.31 Å^2
• Rotatable Bonds: 9