N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 362504
• Molecular Formular: C16H16N6
• Molecular Mass: 292.33844
• Monoisotopic Mass: 292.14364454
• SMILES: n12c(nnc1CCCNc1nc3[nH]ccc3cc1)cccc2
• Canonical SMILES: C(Cc1nnc2n1cccc2)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16N6/c1-2-11-22-14(4-1)20-21-15(22)5-3-9-17-13-7-6-12-8-10-18-16(12)19-13/h1-2,4,6-8,10-11H,3,5,9H2,(H2,17,18,19)
• InChIKey: VYHUSWUNIRHCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75650275
• LogD (pH = 7.4): 1.4157093
• Log P: 1.4381986
• Molar Refractivity: 88.9361 cm^3
• Polarizability: 32.22639 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -4.48
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5