N-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 413215
• Molecular Formular: C13H11N7
• Molecular Mass: 265.27334
• Monoisotopic Mass: 265.10759339
• SMILES: n1nc2c([nH]1)cc(c1c3c(nc(c1)NC)[nH]cc3)cn2
• Canonical SMILES: CNc1cc(c2cnc3c(c2)[nH]nn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H11N7/c1-14-11-5-9(8-2-3-15-12(8)17-11)7-4-10-13(16-6-7)19-20-18-10/h2-6H,1H3,(H2,14,15,17)(H,16,18,19,20)
• InChIKey: GIXFKESNIVQDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-methyl-4-(1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1841426
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9328142
• LogD (pH = 7.4): 0.94715184
• Log P: 1.1529477
• Molar Refractivity: 77.9997 cm^3
• Polarizability: 29.804121 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.29
• LOG S: -3.35
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 2