3-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 348111
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-2-17-18-8-5-10-22(18)12-13-24(17)19(25)9-11-23-14-21-16-7-4-3-6-15(16)20(23)26/h3-8,10,14,17H,2,9,11-13H2,1H3
• InChIKey: AFFBLHFOYXNUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)quinazolin-4-one
• Synonyms: 3-[3-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0170257
• LogD (pH = 7.4): 2.0194
• Log P: 2.0194304
• Molar Refractivity: 101.3151 cm^3
• Polarizability: 37.4942 Å^3
• Polar Surface Area: 57.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.4
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 4