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

• ChemBase ID: 568632
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: n1c2[nH]ccc2ccc1NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H17N5/c1-2-13-16-8-10-19(13)9-7-15-12-4-3-11-5-6-17-14(11)18-12/h3-6,8,10H,2,7,9H2,1H3,(H2,15,17,18)
• InChIKey: LXQMSNPGXZAIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.506375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3572564
• LogD (pH = 7.4): 1.8029376
• Log P: 2.0195606
• Molar Refractivity: 76.4556 cm^3
• Polarizability: 28.727522 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 2
• Log P: 1.52
• LOG S: -2.36