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

• ChemBase ID: 389348
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(CC)C)OC)C1CCCC1
• Canonical SMILES: CCC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-4-12(2)17(23)20-10-13-9-15-16(21-18(13)25-3)11-22(19(15)24)14-7-5-6-8-14/h9,12,14H,4-8,10-11H2,1-3H3,(H,20,23)
• InChIKey: LBXPBLYXWZOBNL-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-methylbutanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methylbutanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.310457
• LogD (pH = 7.4): 2.310459
• Log P: 2.310459
• Molar Refractivity: 95.7148 cm^3
• Polarizability: 36.64678 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.13
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6