N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 787633
• Molecular Formular: C13H16N6
• Molecular Mass: 256.30634
• Monoisotopic Mass: 256.14364454
• SMILES: n1c2[nH]ccc2ccc1NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C13H16N6/c1-2-19-9-16-18-12(19)6-8-14-11-4-3-10-5-7-15-13(10)17-11/h3-5,7,9H,2,6,8H2,1H3,(H2,14,15,17)
• InChIKey: BOLXGHOZDVDHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14700668
• LogD (pH = 7.4): 0.8029752
• Log P: 0.82524776
• Molar Refractivity: 76.9028 cm^3
• Polarizability: 27.845026 Å^3
• Polar Surface Area: 71.42 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: 1.04
• LOG S: -1.96
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5