2-[1-(furan-3-ylmethyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 515349
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c12c(N3CC(N(Cc4cocc4)CC3)CCO)ncnc2oc(n1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H21N5O3/c1-12-20-15-16(18-11-19-17(15)25-12)22-5-4-21(14(9-22)2-6-23)8-13-3-7-24-10-13/h3,7,10-11,14,23H,2,4-6,8-9H2,1H3
• InChIKey: WMTKTIVDTXBTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-furylmethyl)-4-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0504339
• LogD (pH = 7.4): 0.48476484
• Log P: 0.7308462
• Molar Refractivity: 92.5268 cm^3
• Polarizability: 35.091434 Å^3
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.27
• LOG S: -1.98
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 5