N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 780238
• Molecular Formular: C14H14N6S
• Molecular Mass: 298.36616
• Monoisotopic Mass: 298.10006548
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc2[nH]ccc2cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H14N6S/c1-9-19-20-8-11(17-14(20)21-9)5-7-15-12-3-2-10-4-6-16-13(10)18-12/h2-4,6,8H,5,7H2,1H3,(H2,15,16,18)
• InChIKey: DFVFZVXYLXTORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5818692
• LogD (pH = 7.4): 2.2421587
• Log P: 2.264507
• Molar Refractivity: 104.2291 cm^3
• Polarizability: 30.848337 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -4.06
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4