5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid

• ChemBase ID: 614836
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: c1(oc(cc1)C(=O)O)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2ccc(o2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H15N3O4/c1-21-7-6-16-13-8-10(9-4-5-17-14(9)18-13)11-2-3-12(22-11)15(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)(H2,16,17,18)
• InChIKey: HGFHVIJWWOVNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid
• Synonyms: 5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8055818
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6341276
• LogD (pH = 7.4): -1.8699572
• Log P: -0.029166993
• Molar Refractivity: 81.1518 cm^3
• Polarizability: 31.49325 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.55
• LOG S: -2.72
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 6