4-(1-benzofuran-5-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 701282
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(occ2)cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)cco3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N3O2/c1-22-9-7-19-17-11-15(14-4-6-20-18(14)21-17)12-2-3-16-13(10-12)5-8-23-16/h2-6,8,10-11H,7,9H2,1H3,(H2,19,20,21)
• InChIKey: JUBBHLPMRZTGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-5-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(1-benzofuran-5-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(1-benzofuran-5-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4143553
• LogD (pH = 7.4): 3.0290205
• Log P: 3.0484064
• Molar Refractivity: 90.4683 cm^3
• Polarizability: 36.71956 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -5.33
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 5