3-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-5,7-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 340082
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1C(=O)C(c2c1c(cc(c2)C)C)CC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)C(CC(=O)N1CCn3c(C1)cnc3)C(=O)N2
• InChI: InChI=1S/C18H20N4O2/c1-11-5-12(2)17-14(6-11)15(18(24)20-17)7-16(23)21-3-4-22-10-19-8-13(22)9-21/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H,20,24)
• InChIKey: HZSVCYVNDHHRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-5,7-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)-5,7-dimethyl-1,3-dihydroindol-2-one
• Synonyms: 3-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethyl]-5,7-dimethyl-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5116465
• LogD (pH = 7.4): 0.9529551
• Log P: 0.984771
• Molar Refractivity: 92.4964 cm^3
• Polarizability: 34.10998 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -2.24
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2