1-(2-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase ID: 484013
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CN1C(=O)CC(C1)c1ccccc1)CC2
• Canonical SMILES: O=C1CC(CN1CC(=O)N1CCc2c(C1)nc([nH]c2=O)N)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c20-19-21-15-10-23(7-6-14(15)18(27)22-19)17(26)11-24-9-13(8-16(24)25)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H3,20,21,22,27)
• InChIKey: QSUKAQQLEDLLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• Synonyms: 2-amino-7-[(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9431871
• LogD (pH = 7.4): -0.9366151
• Log P: -0.928469
• Molar Refractivity: 99.2969 cm^3
• Polarizability: 37.375736 Å^3
• Polar Surface Area: 108.1 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: 0.75
• LOG S: -2.52
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 3