3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 657983
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(Cc1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)CC(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H17N3O/c1-12-6-5-7-14(19-12)10-13(2)20-11-18-16-9-4-3-8-15(16)17(20)21/h3-9,11,13H,10H2,1-2H3
• InChIKey: FQYJZBMHGHCDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[1-(6-methylpyridin-2-yl)propan-2-yl]quinazolin-4-one
• Synonyms: 3-[1-methyl-2-(6-methylpyridin-2-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.133731
• LogD (pH = 7.4): 2.3186913
• Log P: 2.3216484
• Molar Refractivity: 83.4393 cm^3
• Polarizability: 30.96294 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -1.58
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3