6-ethyl-2-methoxy-3-{[(oxolan-3-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 642851
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCOC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC1COCC1
• InChI: InChI=1S/C15H21N3O3/c1-3-18-8-13-12(15(18)19)6-10(14(17-13)20-2)7-16-11-4-5-21-9-11/h6,11,16H,3-5,7-9H2,1-2H3
• InChIKey: RFRPINWDSJSDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methoxy-3-{[(oxolan-3-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-ethyl-2-methoxy-3-[(oxolan-3-ylamino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-ethyl-2-methoxy-3-[(tetrahydrofuran-3-ylamino)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.971917
• LogD (pH = 7.4): -0.29840705
• Log P: 0.13943441
• Molar Refractivity: 79.1887 cm^3
• Polarizability: 30.29935 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.53
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5