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

• ChemBase ID: 519810
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(CC1)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H20N6O2/c1-12-16-18(21-13(2)22-20(16)28-24-12)26-10-8-15(9-11-26)19-23-17(25-27-19)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3
• InChIKey: IERXAGLDZGFRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC Traditional name: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 3,6-dimethyl-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]isoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1032896
• LogD (pH = 7.4): 4.103405
• Log P: 4.1034064
• Molar Refractivity: 116.6667 cm^3
• Polarizability: 39.44239 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.99
• LOG S: -3.64
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 3