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

• ChemBase ID: 821923
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c2[nH]ccc2ccc1NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: C(Nc1ccc2c(n1)[nH]cc2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17N3O2/c1-2-4-15-14(3-1)21-11-13(22-15)8-10-18-16-6-5-12-7-9-19-17(12)20-16/h1-7,9,13H,8,10-11H2,(H2,18,19,20)
• InChIKey: BLHQAFOEKOSJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0437376
• LogD (pH = 7.4): 2.701181
• Log P: 2.7236133
• Molar Refractivity: 85.0295 cm^3
• Polarizability: 32.695595 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.04
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 4