N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 611396
• Molecular Formular: C25H22N6O2
• Molecular Mass: 438.48118
• Monoisotopic Mass: 438.18042397
• SMILES: c12n(cc(n1)CCNC(=O)CCc1oc(nn1)c1ccc(cc1)c1ccccc1)cccn2
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(cc1)c1ccccc1)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C25H22N6O2/c32-22(26-15-13-21-17-31-16-4-14-27-25(31)28-21)11-12-23-29-30-24(33-23)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-10,14,16-17H,11-13,15H2,(H,26,32)
• InChIKey: WPNXDSCMYKNLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: 3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8661066
• LogD (pH = 7.4): 1.8683206
• Log P: 1.868349
• Molar Refractivity: 136.7957 cm^3
• Polarizability: 48.753376 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.9
• LOG S: -6.55
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 8