4-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 565763
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc(ncc1)C(C)C)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1c1ccnc(n1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-4-28-19-13-27-12-18(19)26-14-24-20(16-8-6-5-7-9-16)21(26)17-10-11-23-22(25-17)15(2)3/h5-11,14-15,18-19H,4,12-13H2,1-3H3/t18-,19-/m0/s1
• InChIKey: JNAIHAYIGUORJW-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-{3-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-phenylimidazol-4-yl}-2-isopropylpyrimidine
• Synonyms: 4-{1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7523925
• LogD (pH = 7.4): 3.8126302
• Log P: 3.8134615
• Molar Refractivity: 108.0125 cm^3
• Polarizability: 44.360985 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -4.91
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 6