6-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 817532
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(nc2c(n1CC)cccc2)CCN1C(=O)c2c(C1)nccc2
• Canonical SMILES: CCn1c(CCN2Cc3c(C2=O)cccn3)nc2c1cccc2
• InChI: InChI=1S/C18H18N4O/c1-2-22-16-8-4-3-7-14(16)20-17(22)9-11-21-12-15-13(18(21)23)6-5-10-19-15/h3-8,10H,2,9,11-12H2,1H3
• InChIKey: WYNDAQUPRLATKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9846735
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6200498
• LogD (pH = 7.4): 1.785049
• Log P: 1.7876595
• Molar Refractivity: 88.0001 cm^3
• Polarizability: 34.573135 Å^3
• Polar Surface Area: 51.02 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: 1.66
• LOG S: -2.85
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4