3-{2-oxo-2-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 433523
• Molecular Formular: C21H18N6O2
• Molecular Mass: 386.40662
• Monoisotopic Mass: 386.14912385
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H18N6O2/c28-18(11-26-13-25-16-6-2-1-5-15(16)21(26)29)27-9-7-17-19(24-12-23-17)20(27)14-4-3-8-22-10-14/h1-6,8,10,12-13,20H,7,9,11H2,(H,23,24)
• InChIKey: AJOMJONPTOTNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-oxo-2-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}quinazolin-4-one
• Synonyms: 3-{2-oxo-2-[4-(3-pyridinyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.331951
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29898778
• LogD (pH = 7.4): 0.19199628
• Log P: 0.20423082
• Molar Refractivity: 108.04 cm^3
• Polarizability: 39.78453 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -1.96
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 3