3-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 493202
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N7O2/c26-17(11-24-14-20-16-4-2-1-3-15(16)18(24)27)23-8-5-22(6-9-23)7-10-25-13-19-12-21-25/h1-4,12-14H,5-11H2
• InChIKey: OPHVCCXSCSIPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-oxo-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)quinazolin-4-one
• Synonyms: 3-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.21399
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5955931
• LogD (pH = 7.4): -0.5959196
• Log P: -0.54300845
• Molar Refractivity: 113.7129 cm^3
• Polarizability: 37.2117 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.54
• LOG S: -2.73
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 5