2-(2-amino-4-phenylpyrimidine-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 724677
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H18N4O2/c21-20-22-10-16(18(23-20)13-6-2-1-3-7-13)19(26)24-11-14-8-4-5-9-15(14)17(25)12-24/h1-10,17,25H,11-12H2,(H2,21,22,23)
• InChIKey: KGVMDTIELFQLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-phenylpyrimidine-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.026665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0748045
• LogD (pH = 7.4): 2.0760136
• Log P: 2.076029
• Molar Refractivity: 100.1344 cm^3
• Polarizability: 38.468987 Å^3
• Polar Surface Area: 92.34 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: 0.66
• LOG S: -2.57
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2