N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 481962
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1nc(nc(c1)O)C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-12(22-8-7-14-5-3-4-6-15(14)11-22)18(24)19-10-16-9-17(23)21-13(2)20-16/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: DXVKKRWRTWAUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.942437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6655555
• LogD (pH = 7.4): 2.076321
• Log P: 2.2428162
• Molar Refractivity: 92.8812 cm^3
• Polarizability: 35.319008 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -1.94
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4