3-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 349498
• Molecular Formular: C13H13N5OS
• Molecular Mass: 287.34022
• Monoisotopic Mass: 287.08408106
• SMILES: n1c2[nH]ccc2ccc1NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C13H13N5OS/c19-11(18-13-16-7-8-20-13)4-6-14-10-2-1-9-3-5-15-12(9)17-10/h1-3,5,7-8H,4,6H2,(H2,14,15,17)(H,16,18,19)
• InChIKey: YEEUAYYDLDZJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-1H-pyrrolo[2,3-b]pyridin-6-yl-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768849
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1042504
• LogD (pH = 7.4): 1.7589593
• Log P: 1.7813739
• Molar Refractivity: 79.1905 cm^3
• Polarizability: 29.234419 Å^3
• Polar Surface Area: 82.7 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: 1.88
• LOG S: -2.89
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5