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

• ChemBase ID: 752730
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c12nc(oc1ncnc2NCCc1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2nc(o3)C)ccc1O
• InChI: InChI=1S/C15H16N4O3/c1-9-19-13-14(17-8-18-15(13)22-9)16-6-5-10-3-4-11(20)12(7-10)21-2/h3-4,7-8,20H,5-6H2,1-2H3,(H,16,17,18)
• InChIKey: RVDXVVMVRVQOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.230886
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5057356
• LogD (pH = 7.4): 1.5053753
• Log P: 1.5060152
• Molar Refractivity: 82.0997 cm^3
• Polarizability: 30.638561 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.82
• LOG S: -2.95
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 5