2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 725152
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12c(N3Cc4c(C(C3)O)cccc4)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C16H16N4O2/c1-2-13-19-14-15(17-9-18-16(14)22-13)20-7-10-5-3-4-6-11(10)12(21)8-20/h3-6,9,12,21H,2,7-8H2,1H3
• InChIKey: JFNTXXPIWNDVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.036967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1351004
• LogD (pH = 7.4): 2.135282
• Log P: 2.1352847
• Molar Refractivity: 82.2794 cm^3
• Polarizability: 31.13469 Å^3
• Polar Surface Area: 75.28 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: 0.56
• LOG S: -3.24
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2