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

• ChemBase ID: 770505
• Molecular Formular: C19H27N5O4
• Molecular Mass: 389.44878
• Monoisotopic Mass: 389.20630437
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CNC(=O)N(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CNC(=O)N(C)C)C1CCCC1
• InChI: InChI=1S/C19H27N5O4/c1-23(2)19(27)21-10-16(25)20-9-12-8-14-15(22-17(12)28-3)11-24(18(14)26)13-6-4-5-7-13/h8,13H,4-7,9-11H2,1-3H3,(H,20,25)(H,21,27)
• InChIKey: JHAAOKGLOMLQPH-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-[(dimethylcarbamoyl)amino]acetamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-[(dimethylcarbamoyl)amino]acetamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-{[(dimethylamino)carbonyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.717624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36911044
• LogD (pH = 7.4): -0.36910868
• Log P: -0.36910847
• Molar Refractivity: 103.186 cm^3
• Polarizability: 39.064327 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.4
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6