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

• ChemBase ID: 834038
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: c1(nc(cs1)CO)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1cc(c2scc(n2)CO)c2c(n1)[nH]cc2
• InChI: InChI=1S/C12H12N4OS/c1-13-10-4-9(8-2-3-14-11(8)16-10)12-15-7(5-17)6-18-12/h2-4,6,17H,5H2,1H3,(H2,13,14,16)
• InChIKey: RPFRRAJGKUTRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.842173
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2561406
• LogD (pH = 7.4): 1.2863187
• Log P: 1.2867182
• Molar Refractivity: 82.0512 cm^3
• Polarizability: 27.469782 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.76
• LOG S: -2.6
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3