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

• ChemBase ID: 341139
• Molecular Formular: C14H17N5S
• Molecular Mass: 287.38328
• Monoisotopic Mass: 287.12046657
• SMILES: n1c2[nH]ccc2ccc1NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CSCCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H17N5S/c1-10-12(18-9-17-10)8-20-7-6-15-13-3-2-11-4-5-16-14(11)19-13/h2-5,9H,6-8H2,1H3,(H,17,18)(H2,15,16,19)
• InChIKey: DJLSTAZGYLYGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.136505
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.025582785
• LogD (pH = 7.4): 1.4076294
• Log P: 1.4790912
• Molar Refractivity: 84.813 cm^3
• Polarizability: 31.870283 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.75
• LOG S: -2.79
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 6