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

• ChemBase ID: 325330
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: n1c2[nH]ccc2ccc1NC(CCc1occc1)C
• Canonical SMILES: CC(Nc1ccc2c(n1)[nH]cc2)CCc1ccco1
• InChI: InChI=1S/C15H17N3O/c1-11(4-6-13-3-2-10-19-13)17-14-7-5-12-8-9-16-15(12)18-14/h2-3,5,7-11H,4,6H2,1H3,(H2,16,17,18)
• InChIKey: IJNOEVNLAYKYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505881
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.409403
• LogD (pH = 7.4): 3.046704
• Log P: 3.0676503
• Molar Refractivity: 76.3798 cm^3
• Polarizability: 28.861023 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.41
• LOG S: -3.98
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 5