N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methoxybutanamide

• ChemBase ID: 865415
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(OC)CC)OC)C1CCCC1
• Canonical SMILES: CCC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)OC
• InChI: InChI=1S/C19H27N3O4/c1-4-16(25-2)17(23)20-10-12-9-14-15(21-18(12)26-3)11-22(19(14)24)13-7-5-6-8-13/h9,13,16H,4-8,10-11H2,1-3H3,(H,20,23)
• InChIKey: AVKLVIMCFZBVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methoxybutanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methoxybutanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methoxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.392409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5395314
• LogD (pH = 7.4): 1.5395329
• Log P: 1.5395333
• Molar Refractivity: 97.3837 cm^3
• Polarizability: 37.365833 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.67
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7