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

• ChemBase ID: 666021
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN(CC)CC)OC)C1CCCC1
• Canonical SMILES: CCN(CC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)CC
• InChI: InChI=1S/C20H30N4O3/c1-4-23(5-2)13-18(25)21-11-14-10-16-17(22-19(14)27-3)12-24(20(16)26)15-8-6-7-9-15/h10,15H,4-9,11-13H2,1-3H3,(H,21,25)
• InChIKey: JREVFALOUWFLOK-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-(diethylamino)acetamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(diethylamino)acetamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(diethylamino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.282679
• LogD (pH = 7.4): 0.4858162
• Log P: 1.2274826
• Molar Refractivity: 104.8386 cm^3
• Polarizability: 40.012524 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -3.31
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8