N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 522850
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: n1c2[nH]ccc2ccc1NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C13H14N4S/c1-2-10-8-18-12(16-10)7-15-11-4-3-9-5-6-14-13(9)17-11/h3-6,8H,2,7H2,1H3,(H2,14,15,17)
• InChIKey: MHYSCASNROSVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9473667
• LogD (pH = 7.4): 2.5582423
• Log P: 2.5773714
• Molar Refractivity: 73.8139 cm^3
• Polarizability: 27.915829 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.92
• LOG S: -3.57
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4