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

• ChemBase ID: 64662
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c12c(=O)[nH]cnc1CCN(C2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]cnc2c1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C14H15N3O/c18-14-12-9-17(7-6-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
• InChIKey: PVNGDFHKRAIVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109229-22-3
• MDL Number: MFCD09835497
• PubChem SID: 162030401
• PubChem CID: 14144287

CALCULATED PROPERTIES

• Acid pKa: 11.641454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5889652
• LogD (pH = 7.4): 0.14987698
• Log P: 0.7239159
• Molar Refractivity: 71.2973 cm^3
• Polarizability: 26.821016 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%