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

• ChemBase ID: 819054
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(c2c(C(=O)O)cc(cc2)OC)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(cc2C(=O)O)OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O4/c1-24-10-2-3-11(14(8-10)17(22)23)13-9-15(18-6-7-21)20-16-12(13)4-5-19-16/h2-5,8-9,21H,6-7H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: HBOXTHTUINYNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9247625
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.100460686
• LogD (pH = 7.4): -1.1579496
• Log P: -0.045284692
• Molar Refractivity: 90.5954 cm^3
• Polarizability: 35.201836 Å^3
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.47
• LOG S: -2.84
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 6