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

• ChemBase ID: 627814
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1OCCNC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CNCCO1)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-26-18-12(9-21-17(24)16-10-20-6-7-27-16)8-14-15(22-18)11-23(19(14)25)13-4-2-3-5-13/h8,13,16,20H,2-7,9-11H2,1H3,(H,21,24)
• InChIKey: XNDREMOQGSNLTJ-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)morpholine-2-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)morpholine-2-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.305469
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0693872
• LogD (pH = 7.4): -0.37291244
• Log P: 0.12427457
• Molar Refractivity: 98.8665 cm^3
• Polarizability: 38.17885 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.79
• LOG S: -2.56
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5