7-benzyl-2-propyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 270609
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c12c(nc([nH]c1=O)CCC)CN(CC2)Cc1ccccc1
• Canonical SMILES: CCCc1nc2CN(CCc2c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-2-6-16-18-15-12-20(10-9-14(15)17(21)19-16)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,18,19,21)
• InChIKey: QOFQVVRZZDJYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-2-propyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-benzyl-2-propyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-benzyl-2-propyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD17480433
• PubChem SID: 164326519
• PubChem CID: 24934470

CALCULATED PROPERTIES

• Acid pKa: 11.490623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4367588
• LogD (pH = 7.4): 1.9308531
• Log P: 2.1464205
• Molar Refractivity: 84.9053 cm^3
• Polarizability: 32.351685 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%