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

• ChemBase ID: 481082
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: c12nc(cc(c1cc[nH]2)c1cnc(cc1)OC)NCC(=O)O
• Canonical SMILES: COc1ccc(cn1)c1cc(NCC(=O)O)nc2c1cc[nH]2
• InChI: InChI=1S/C15H14N4O3/c1-22-13-3-2-9(7-18-13)11-6-12(17-8-14(20)21)19-15-10(11)4-5-16-15/h2-7H,8H2,1H3,(H,20,21)(H2,16,17,19)
• InChIKey: AZXUFSCYUVWEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8694096
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.07588822
• LogD (pH = 7.4): -1.3070611
• Log P: 0.012567536
• Molar Refractivity: 81.2881 cm^3
• Polarizability: 31.872272 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: 1.43
• LOG S: -2.2
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 5