4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 435711
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12c(N3CC(Cn4nccc4)OCCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C15H18N6O2/c1-11-19-13-14(16-10-17-15(13)23-11)20-5-3-7-22-12(8-20)9-21-6-2-4-18-21/h2,4,6,10,12H,3,5,7-9H2,1H3
• InChIKey: KSSUTMYAKDSYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 2-methyl-7-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl][1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.71986157
• LogD (pH = 7.4): 0.72018635
• Log P: 0.7201905
• Molar Refractivity: 95.1253 cm^3
• Polarizability: 31.671938 Å^3
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.45
• LOG S: -2.94
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 3