3-(3-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 325737
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(n(c2cc(N3C(=O)OCC3)ccc2)ccn1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: O=C1OCCN1c1cccc(c1)n1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H20N6O2/c27-20-26(10-11-28-20)17-5-3-4-16(12-17)25-9-6-21-18(25)15-13-22-19(23-14-15)24-7-1-2-8-24/h3-6,9,12-14H,1-2,7-8,10-11H2
• InChIKey: VLWYXNQEVPWZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(3-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]imidazol-1-yl}phenyl)-1,3-oxazolidin-2-one
• Synonyms: 3-{3-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-imidazol-1-yl]phenyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3094475
• LogD (pH = 7.4): 2.5747464
• Log P: 2.5798402
• Molar Refractivity: 125.3214 cm^3
• Polarizability: 40.353813 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.91
• LOG S: -5.28
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4