1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(1H-pyrazol-3-yl)piperidine

• ChemBase ID: 480026
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c12c(nc(nc1N1CCC(c3n[nH]cc3)CC1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2n[nH]cc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C15H18N6O/c1-9-17-14(13-15(18-9)22-10(2)19-13)21-7-4-11(5-8-21)12-3-6-16-20-12/h3,6,11H,4-5,7-8H2,1-2H3,(H,16,20)
• InChIKey: HGIWXEJROXAJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1530268
• LogD (pH = 7.4): 2.1538596
• Log P: 2.1538703
• Molar Refractivity: 83.2223 cm^3
• Polarizability: 30.872454 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -3.94
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 2