2-(2,3-dihydro-1H-isoindole-2-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase ID: 666988
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1Cc2c(C1)cccc2)c1cc(oc1C)C
• InChI: InChI=1S/C24H22N4O3/c1-4-9-28-21(19-10-15(2)31-16(19)3)14-26-13-20(25-22(26)24(28)30)23(29)27-11-17-7-5-6-8-18(17)12-27/h4-8,10,13-14H,1,9,11-12H2,2-3H3
• InChIKey: LJRVMABGDYOBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindole-2-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC Traditional name: 2-(1,3-dihydroisoindole-2-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• Synonyms: 7-allyl-2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-6-(2,5-dimethyl-3-furyl)imidazo[1,2-a]pyrazin-8(7H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6687946
• LogD (pH = 7.4): 2.6687949
• Log P: 2.6687949
• Molar Refractivity: 118.9927 cm^3
• Polarizability: 43.50837 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -4.39
• Polar Surface Area: 72.75 Å^2
• Rotatable Bonds: 4