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

• ChemBase ID: 519611
• Molecular Formular: C16H15N5
• Molecular Mass: 277.3238
• Monoisotopic Mass: 277.13274551
• SMILES: c1(nc2c([nH]1)cccc2)C(Nc1nc2[nH]ccc2cc1)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N5/c1-10(15-19-12-4-2-3-5-13(12)20-15)18-14-7-6-11-8-9-17-16(11)21-14/h2-10H,1H3,(H,19,20)(H2,17,18,21)
• InChIKey: OIOIYLXBSAXPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.67
• LOG S: -4.61
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 3

JChem

• Molar Refractivity: 82.7915 cm^3
• Polarizability: 32.75064 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.403621
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2317767
• LogD (pH = 7.4): 2.922335
• Log P: 2.941695