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

• ChemBase ID: 846433
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(c2c(nc3c(c2)cccc3)OC)c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: COc1nc2ccccc2cc1c1cc(NCC(=O)O)nc2c1cc[nH]2
• InChI: InChI=1S/C19H16N4O3/c1-26-19-14(8-11-4-2-3-5-15(11)22-19)13-9-16(21-10-17(24)25)23-18-12(13)6-7-20-18/h2-9H,10H2,1H3,(H,24,25)(H2,20,21,23)
• InChIKey: BJBYEVKJMCPPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• IUPAC Traditional name: {[4-(2-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• Synonyms: N-[4-(2-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9110372
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4189243
• LogD (pH = 7.4): -0.044200137
• Log P: 1.6068766
• Molar Refractivity: 97.3663 cm^3
• Polarizability: 39.40631 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.2
• LOG S: -4.33
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 5