6,7-dimethoxy-2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 355934
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c12c(N3Cc4c(cc(c(c4)OC)OC)CC3)ncnc2oc(n1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H18N4O3/c1-10-20-15-16(18-9-19-17(15)24-10)21-5-4-11-6-13(22-2)14(23-3)7-12(11)8-21/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: XXQXSFUXPXVABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.038209
• LogD (pH = 7.4): 2.0384
• Log P: 2.0384023
• Molar Refractivity: 89.3714 cm^3
• Polarizability: 33.654034 Å^3
• Polar Surface Area: 73.51 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: 1.31
• LOG S: -4.05
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 3