1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 442679
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12c(N3CC(c4nc(no4)CC(C)C)CCC3)nc(nc1oc(n2)C)C
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C18H24N6O2/c1-10(2)8-14-22-17(26-23-14)13-6-5-7-24(9-13)16-15-18(20-11(3)19-16)25-12(4)21-15/h10,13H,5-9H2,1-4H3
• InChIKey: HEHCXTCZHDUGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 7-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.7
• LOG S: -4.11
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0

JChem

• Molar Refractivity: 98.2471 cm^3
• Polarizability: 36.486225 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.714463
• LogD (pH = 7.4): 3.7144682
• Log P: 3.7144685