5-(2-oxo-2-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 523758
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CC1NC(=O)CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CC1CCC(=O)N1
• InChI: InChI=1S/C19H20N4O3/c24-16-7-6-13(20-16)10-17(25)23-9-8-14-15(11-23)21-18(22-19(14)26)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,20,24)(H,21,22,26)
• InChIKey: ZBLURQZSSMRKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22371234
• LogD (pH = 7.4): -0.23299089
• Log P: -0.22358876
• Molar Refractivity: 96.0749 cm^3
• Polarizability: 36.212414 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.8
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3