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

• ChemBase ID: 270610
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c12c(nc(nc1O)C)CN(CC2)Cc1ccccc1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)O)Cc1ccccc1
• InChI: InChI=1S/C15H17N3O/c1-11-16-14-10-18(8-7-13(14)15(19)17-11)9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,16,17,19)
• InChIKey: HSHFWFQDSHKRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480434
• PubChem SID: 164326520
• PubChem CID: 12307848

CALCULATED PROPERTIES

• Acid pKa: 12.322588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9355196
• LogD (pH = 7.4): 2.7211878
• Log P: 2.7504668
• Molar Refractivity: 75.5838 cm^3
• Polarizability: 28.58617 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%