2-amino-7-(4-phenoxybutanoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 777232
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CCCOc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CCCOc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c18-17-19-14-11-21(9-8-13(14)16(23)20-17)15(22)7-4-10-24-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H3,18,19,20,23)
• InChIKey: GVBIJRXEZZDJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(4-phenoxybutanoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-(4-phenoxybutanoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-(4-phenoxybutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2500314
• LogD (pH = 7.4): 0.26171187
• Log P: 0.2699359
• Molar Refractivity: 89.5513 cm^3
• Polarizability: 33.87416 Å^3
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.06
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 5