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

• ChemBase ID: 422070
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O2/c23-16(21-7-5-14-15(9-21)19-10-18-14)6-8-22-11-20-13-4-2-1-3-12(13)17(22)24/h1-4,10-11H,5-9H2,(H,18,19)
• InChIKey: HJIGVOJUXXUEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81122565
• LogD (pH = 7.4): -0.2942153
• Log P: -0.27751344
• Molar Refractivity: 90.5384 cm^3
• Polarizability: 32.946865 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -2.88
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3