2-[3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]phenol

• ChemBase ID: 494211
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c12c(nc(nc2NCCCc2c(O)cccc2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCCc2ccccc2O)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H18N4O2/c1-10-18-15(14-16(19-10)22-11(2)20-14)17-9-5-7-12-6-3-4-8-13(12)21/h3-4,6,8,21H,5,7,9H2,1-2H3,(H,17,18,19)
• InChIKey: DBBSANMTPDHPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]phenol
• IUPAC Traditional name: 2-[3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]phenol
• Synonyms: 2-{3-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]propyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.290777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9230797
• LogD (pH = 7.4): 2.9225388
• Log P: 2.9230947
• Molar Refractivity: 84.8619 cm^3
• Polarizability: 31.70055 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -3.19
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5