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

• ChemBase ID: 625228
• Molecular Formular: C18H14N4O2S
• Molecular Mass: 350.39436
• Monoisotopic Mass: 350.08374671
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)cc(sc1)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H14N4O2S/c23-18(24)15-7-11(10-25-15)14-8-16(22-17-13(14)4-6-20-17)21-9-12-3-1-2-5-19-12/h1-8,10H,9H2,(H,23,24)(H2,20,21,22)
• InChIKey: QTHQKPPLDVXTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxylic acid
• Synonyms: 4-{6-[(2-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thiophenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0652063
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2004623
• LogD (pH = 7.4): -0.018383363
• Log P: 1.2995027
• Molar Refractivity: 96.6633 cm^3
• Polarizability: 37.591354 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.78
• LOG S: -2.83
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5