3-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 361518
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(23-11-5-9-17(23)16-8-3-4-10-20-16)12-22-13-21-15-7-2-1-6-14(15)19(22)25/h1-4,6-8,10,13,17H,5,9,11-12H2
• InChIKey: GAXDQFXEBDMJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}quinazolin-4-one
• Synonyms: 3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.14341
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2574255
• LogD (pH = 7.4): 1.2726399
• Log P: 1.272837
• Molar Refractivity: 94.7161 cm^3
• Polarizability: 35.209568 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -1.11
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3