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

• ChemBase ID: 287902
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: O=C1C2C(=NC=N1)CN(Cc1ccccc1)CC2
• Canonical SMILES: O=C1N=CN=C2C1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H15N3O/c18-14-12-6-7-17(9-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
• InChIKey: ARGXWQQETZHTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1053656-41-9
• MDL Number: MFCD10566313
• PubChem SID: 180673433
• PubChem CID: 56924094

CALCULATED PROPERTIES

• Acid pKa: 10.19426
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40496686
• LogD (pH = 7.4): 0.8941
• Log P: 1.0232133
• Molar Refractivity: 69.3352 cm^3
• Polarizability: 26.652826 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%