3-methyl-2-(pyridin-2-yl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 124615
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: N1(C(=O)c2c(NC1c1ncccc1)cccc2)C
• Canonical SMILES: CN1C(Nc2c(C1=O)cccc2)c1ccccn1
• InChI: InChI=1S/C14H13N3O/c1-17-13(12-8-4-5-9-15-12)16-11-7-3-2-6-10(11)14(17)18/h2-9,13,16H,1H3
• InChIKey: SYZNNAFQJRSWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pyridin-2-yl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-methyl-2-(pyridin-2-yl)-1,2-dihydroquinazolin-4-one
• Synonyms: 3-methyl-2-(pyridin-2-yl)-2,3-dihydroquinazolin-4(1H)-one

Database IDs

• PubChem SID: 162218968
• PubChem CID: 51052029

CALCULATED PROPERTIES

• Acid pKa: 11.719432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2112877
• LogD (pH = 7.4): 2.212096
• Log P: 2.2121263
• Molar Refractivity: 69.9942 cm^3
• Polarizability: 25.942516 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true