N-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-yl)acetamide

• ChemBase ID: 520443
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1c(N2CC(NC(=O)C)CC2)ccc2c1[nH]cc2
• Canonical SMILES: CC(=O)NC1CCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C13H16N4O/c1-9(18)15-11-5-7-17(8-11)12-3-2-10-4-6-14-13(10)16-12/h2-4,6,11H,5,7-8H2,1H3,(H,14,16)(H,15,18)
• InChIKey: AGQUZDOZKWSBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-yl)acetamide
• Synonyms: N-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.323069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35652852
• LogD (pH = 7.4): 0.88026077
• Log P: 0.89436346
• Molar Refractivity: 69.6425 cm^3
• Polarizability: 26.636827 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.45
• LOG S: -1.37
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2