N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 847967
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: n1c2[nH]ccc2ccc1NCCCSCc1occc1
• Canonical SMILES: C(SCc1ccco1)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N3OS/c1-3-13(19-9-1)11-20-10-2-7-16-14-5-4-12-6-8-17-15(12)18-14/h1,3-6,8-9H,2,7,10-11H2,(H2,16,17,18)
• InChIKey: LUEXWUZZIDEKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1419578
• LogD (pH = 7.4): 2.799838
• Log P: 2.8223038
• Molar Refractivity: 84.4915 cm^3
• Polarizability: 31.99641 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.13
• LOG S: -3.97
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 7