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

• ChemBase ID: 675841
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CCO)C)OC)CC
• Canonical SMILES: OCCC(NCc1cc2c(nc1OC)CN(C2=O)CC)C
• InChI: InChI=1S/C15H23N3O3/c1-4-18-9-13-12(15(18)20)7-11(14(17-13)21-3)8-16-10(2)5-6-19/h7,10,16,19H,4-6,8-9H2,1-3H3
• InChIKey: NJRIPNRCVIDACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-{[(4-hydroxybutan-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-ethyl-3-{[(4-hydroxybutan-2-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-ethyl-3-{[(3-hydroxy-1-methylpropyl)amino]methyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4389837
• LogD (pH = 7.4): -0.7048802
• Log P: 0.024640806
• Molar Refractivity: 81.1551 cm^3
• Polarizability: 30.948 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -2.64
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7