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

• ChemBase ID: 843234
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1c1ccccn1)ccc2)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H19N5O2/c28-20(14-26-15-24-17-7-2-1-6-16(17)22(26)29)27-13-12-25-11-5-9-19(25)21(27)18-8-3-4-10-23-18/h1-11,15,21H,12-14H2
• InChIKey: XTDTWCYDJSCALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.070555
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6369275
• LogD (pH = 7.4): 1.6434652
• Log P: 1.6435491
• Molar Refractivity: 109.3517 cm^3
• Polarizability: 40.662487 Å^3
• Polar Surface Area: 70.8 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: 2.01
• LOG S: -2.43
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3