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

• ChemBase ID: 411870
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(CC(=O)O)cc1)NC
• Canonical SMILES: CNc1cc(c2ccc(cn2)CC(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H14N4O2/c1-16-13-7-11(10-4-5-17-15(10)19-13)12-3-2-9(8-18-12)6-14(20)21/h2-5,7-8H,6H2,1H3,(H,20,21)(H2,16,17,19)
• InChIKey: OUPKDRYCPDHVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.08644
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.22446737
• LogD (pH = 7.4): -1.2992942
• Log P: 0.44270787
• Molar Refractivity: 79.3624 cm^3
• Polarizability: 31.196724 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.14
• LOG S: -1.84
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4