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

• ChemBase ID: 259770
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c12c(=O)[nH]c(nc1CCN(C2)Cc1ccccc1)C
• Canonical SMILES: Cc1nc2CCN(Cc2c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C15H17N3O/c1-11-16-14-7-8-18(10-13(14)15(19)17-11)9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,16,17,19)
• InChIKey: IGVWHXWXRQGWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06776713
• PubChem SID: 164315680
• PubChem CID: 4905331

CALCULATED PROPERTIES

• Acid pKa: 11.498596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4626323
• LogD (pH = 7.4): 0.2577415
• Log P: 0.7726146
• Molar Refractivity: 75.7878 cm^3
• Polarizability: 28.664164 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%