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

• ChemBase ID: 775861
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(O)C)ccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2cccc(n2)C(O)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16N4O3/c1-9(21)12-3-2-4-13(19-12)11-7-14(18-8-15(22)23)20-16-10(11)5-6-17-16/h2-7,9,21H,8H2,1H3,(H,22,23)(H2,17,18,20)
• InChIKey: QOBUPHIEASZOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.881561
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.12623094
• LogD (pH = 7.4): -1.6383075
• Log P: 0.11398092
• Molar Refractivity: 84.927 cm^3
• Polarizability: 33.6541 Å^3
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.05
• LOG S: -1.12
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 5