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

• ChemBase ID: 842584
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(nc(cs1)CO)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: OCc1csc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C16H18N4OS/c21-8-11-9-22-16(19-11)13-7-14(18-10-3-1-2-4-10)20-15-12(13)5-6-17-15/h5-7,9-10,21H,1-4,8H2,(H2,17,18,20)
• InChIKey: RMUPLJGVIPUIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841922
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6150653
• LogD (pH = 7.4): 2.6410775
• Log P: 2.6414201
• Molar Refractivity: 98.4644 cm^3
• Polarizability: 34.104374 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.25
• LOG S: -4.26
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4