6-[4-(4-methoxyphenyl)butan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 588370
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: C1(=O)N(Cc2c1cccn2)C(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C18H20N2O2/c1-13(5-6-14-7-9-15(22-2)10-8-14)20-12-17-16(18(20)21)4-3-11-19-17/h3-4,7-11,13H,5-6,12H2,1-2H3
• InChIKey: QADNJQMPEIATJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-methoxyphenyl)butan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[4-(4-methoxyphenyl)butan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[3-(4-methoxyphenyl)-1-methylpropyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974501
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6022854
• LogD (pH = 7.4): 2.6028643
• Log P: 2.6028717
• Molar Refractivity: 85.6559 cm^3
• Polarizability: 32.8479 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.52
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5