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

• ChemBase ID: 120144
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: N1C(=O)c2c(NC1c1cnccc1)cccc2
• Canonical SMILES: O=C1NC(Nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C13H11N3O/c17-13-10-5-1-2-6-11(10)15-12(16-13)9-4-3-7-14-8-9/h1-8,12,15H,(H,16,17)
• InChIKey: ZQROQEKRGLIYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214497
• PubChem CID: 3397366

CALCULATED PROPERTIES

• Acid pKa: 12.54049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7775264
• LogD (pH = 7.4): 1.8307573
• Log P: 1.8314941
• Molar Refractivity: 65.4512 cm^3
• Polarizability: 24.100603 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds