7-[2-(morpholin-4-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 863459
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(N1CCOCC1)C)CC2
• Canonical SMILES: CC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-14(23-9-11-27-12-10-23)20(26)24-8-7-16-17(13-24)21-18(22-19(16)25)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,21,22,25)
• InChIKey: LIPOEGLYIHVQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(morpholin-4-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[2-(morpholin-4-yl)propanoyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(2-morpholin-4-ylpropanoyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03074694
• LogD (pH = 7.4): 0.5757319
• Log P: 0.599674
• Molar Refractivity: 103.0039 cm^3
• Polarizability: 39.044777 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.4
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3