5-[2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 707648
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H19N3O3/c1-10-14(17(23)19-11(2)18-10)7-16(22)20-8-12-5-3-4-6-13(12)15(21)9-20/h3-6,15,21H,7-9H2,1-2H3,(H,18,19,23)
• InChIKey: LCBXNWVYASHNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-[2-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3014474
• LogD (pH = 7.4): -0.30717158
• Log P: -0.30135885
• Molar Refractivity: 86.5376 cm^3
• Polarizability: 32.659298 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.23
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2