2-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 688407
• Molecular Formular: C11H9N5OS
• Molecular Mass: 259.28706
• Monoisotopic Mass: 259.05278093
• SMILES: n1c(csc1c1c2c(nc(c1)N)[nH]cc2)C(=O)N
• Canonical SMILES: Nc1cc(c2scc(n2)C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C11H9N5OS/c12-8-3-6(5-1-2-14-10(5)16-8)11-15-7(4-18-11)9(13)17/h1-4H,(H2,13,17)(H3,12,14,16)
• InChIKey: GAPMZXJJFXOHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196578
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8678423
• LogD (pH = 7.4): 0.90686053
• Log P: 0.90738267
• Molar Refractivity: 78.9705 cm^3
• Polarizability: 26.04044 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.55
• LOG S: -2.42
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 2