5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methylpyrimidin-4-ol

• ChemBase ID: 821878
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(nc(nc1)C)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C17H19N3O4/c1-10-18-8-13(16(21)19-10)17(22)20-5-4-11-6-14(23-2)15(24-3)7-12(11)9-20/h6-8H,4-5,9H2,1-3H3,(H,18,19,21)
• InChIKey: OFGLKDAOPHCWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyrimidin-4-ol
• Synonyms: 5-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.936278
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.166048
• LogD (pH = 7.4): 2.1659307
• Log P: 2.1660535
• Molar Refractivity: 89.3615 cm^3
• Polarizability: 33.221382 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -3.15
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 3