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

• ChemBase ID: 253542
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: n1c(c2c(nc1S)CCN(C2)Cc1ccccc1)O
• Canonical SMILES: Sc1nc(O)c2c(n1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H15N3OS/c18-13-11-9-17(8-10-4-2-1-3-5-10)7-6-12(11)15-14(19)16-13/h1-5H,6-9H2,(H2,15,16,18,19)
• InChIKey: BDKPZGLDSARQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02179632
• PubChem SID: 164309452
• PubChem CID: 16227888

CALCULATED PROPERTIES

• Acid pKa: 9.302419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0002981
• LogD (pH = 7.4): 2.565918
• Log P: 2.7400935
• Molar Refractivity: 78.8596 cm^3
• Polarizability: 29.891586 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%