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

• ChemBase ID: 740205
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(nc2c([nH]1)cccc2)c1oc(c2c3c(nc(c2)NCCOC)[nH]cc3)cc1
• Canonical SMILES: COCCNc1nc2[nH]ccc2c(c1)c1ccc(o1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-27-11-10-22-19-12-14(13-8-9-23-20(13)26-19)17-6-7-18(28-17)21-24-15-4-2-3-5-16(15)25-21/h2-9,12H,10-11H2,1H3,(H,24,25)(H2,22,23,26)
• InChIKey: XTQJQKTYUILBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.126539
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1014946
• LogD (pH = 7.4): 3.1787717
• Log P: 3.1805592
• Molar Refractivity: 117.9077 cm^3
• Polarizability: 43.80775 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.4
• LOG S: -5.94
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6