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

• ChemBase ID: 854522
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: n1c2[nH]ccc2ccc1NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N4/c1-2-13(11-5-8-16-9-6-11)18-14-4-3-12-7-10-17-15(12)19-14/h3-10,13H,2H2,1H3,(H2,17,18,19)
• InChIKey: UIQWFNMJMNJMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0015485
• LogD (pH = 7.4): 2.7144964
• Log P: 2.7349312
• Molar Refractivity: 76.846 cm^3
• Polarizability: 29.347631 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.26
• LOG S: -1.67
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4