5H,6H,7H,8H-pyrido[3,4-d]pyrimidine

• ChemBase ID: 271308
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: n1c2c(cnc1)CCNC2
• Canonical SMILES: C1NCc2c(C1)cncn2
• InChI: InChI=1S/C7H9N3/c1-2-8-4-7-6(1)3-9-5-10-7/h3,5,8H,1-2,4H2
• InChIKey: WGJUBVJZKNTGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
• IUPAC Traditional name: 5H,6H,7H,8H-pyrido[3,4-d]pyrimidine
• Synonyms: 5H,6H,7H,8H-pyrido[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD08703280
• PubChem SID: 164327218
• PubChem CID: 21983612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5601122
• LogD (pH = 7.4): -0.84343773
• Log P: -0.27055532
• Molar Refractivity: 38.7577 cm^3
• Polarizability: 14.777957 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.859

Product Information

• Purity: 95%