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

• ChemBase ID: 714689
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC1OCCNC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC1CNCCO1)C1CCCC1
• InChI: InChI=1S/C20H28N4O4/c1-27-19-13(10-22-18(25)9-15-11-21-6-7-28-15)8-16-17(23-19)12-24(20(16)26)14-4-2-3-5-14/h8,14-15,21H,2-7,9-12H2,1H3,(H,22,25)
• InChIKey: LOWWOQZBFFAHBL-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-(morpholin-2-yl)acetamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(morpholin-2-yl)acetamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-morpholin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.958481
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5576046
• LogD (pH = 7.4): -0.86877453
• Log P: 0.20909809
• Molar Refractivity: 103.4908 cm^3
• Polarizability: 40.01128 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.86
• LOG S: -2.61
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6