2-{4-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 503285
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(c2nc(on2)CN2CCN(c3ncccn3)CC2)nc2n(c1)cccc2
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C18H18N8O/c1-2-7-26-12-14(21-15(26)4-1)17-22-16(27-23-17)13-24-8-10-25(11-9-24)18-19-5-3-6-20-18/h1-7,12H,8-11,13H2
• InChIKey: BTUFLXIAHFWENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrimidine
• Synonyms: 2-(5-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4442215
• LogD (pH = 7.4): 2.0635056
• Log P: 2.0797822
• Molar Refractivity: 112.6202 cm^3
• Polarizability: 37.655575 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.05
• LOG S: -3.44
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 4