N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 692524
• Molecular Formular: C12H14N6S
• Molecular Mass: 274.34476
• Monoisotopic Mass: 274.10006548
• SMILES: n1c([nH]nc1C)SCCNc1nc2[nH]ccc2cc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C12H14N6S/c1-8-15-12(18-17-8)19-7-6-13-10-3-2-9-4-5-14-11(9)16-10/h2-5H,6-7H2,1H3,(H2,13,14,16)(H,15,17,18)
• InChIKey: QOEBJDOBOBRZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.360138
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7563757
• LogD (pH = 7.4): 2.3849368
• Log P: 2.4513516
• Molar Refractivity: 79.4578 cm^3
• Polarizability: 29.1464 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.68
• LOG S: -2.64
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5