3-amino-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 309524
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n12c(=O)c(cnc1cccc2)N
• Canonical SMILES: Nc1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C8H7N3O/c9-6-5-10-7-3-1-2-4-11(7)8(6)12/h1-5H,9H2
• InChIKey: XHAZBSUDUIKGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-aminopyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-amino-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 98165-73-2
• MDL Number: MFCD01815142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3459439
• LogD (pH = 7.4): -0.34593904
• Log P: -0.34593898
• Molar Refractivity: 46.554 cm^3
• Polarizability: 16.368172 Å^3
• Polar Surface Area: 58.69 Å^2