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

• ChemBase ID: 124617
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: N1(C(=O)c2c(NC1c1ccncc1)cccc2)C
• Canonical SMILES: O=C1N(C)C(Nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C14H13N3O/c1-17-13(10-6-8-15-9-7-10)16-12-5-3-2-4-11(12)14(17)18/h2-9,13,16H,1H3
• InChIKey: LVGIEMHFCKANPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218970
• PubChem CID: 47117584

CALCULATED PROPERTIES

• Acid pKa: 12.469217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9538498
• LogD (pH = 7.4): 2.0536883
• Log P: 2.0551703
• Molar Refractivity: 70.3479 cm^3
• Polarizability: 25.940922 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true