(5R)-5-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}pyrrolidin-2-one

• ChemBase ID: 356375
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)[C@@H]1NC(=O)CC1)CC2
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O3/c23-15-7-6-13(19-15)18(25)22-9-8-12-14(10-22)20-16(21-17(12)24)11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,19,23)(H,20,21,24)/t13-/m1/s1
• InChIKey: VDIBXWVQVJNJDU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: (5R)-5-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}pyrrolidin-2-one
• Synonyms: 7-{[(2R)-5-oxopyrrolidin-2-yl]carbonyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.002825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3085362
• LogD (pH = 7.4): -0.31788546
• Log P: -0.30841228
• Molar Refractivity: 91.4506 cm^3
• Polarizability: 34.378258 Å^3
• Polar Surface Area: 90.87 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: -0.61
• LOG S: -2.46
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2