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

• ChemBase ID: 687637
• Molecular Formular: C13H14ClN5S2
• Molecular Mass: 339.86676
• Monoisotopic Mass: 339.03791515
• SMILES: c12c(c(cc(n1)NCCCSc1sc(nn1)C)Cl)cc[nH]2
• Canonical SMILES: Cc1nnc(s1)SCCCNc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H14ClN5S2/c1-8-18-19-13(21-8)20-6-2-4-15-11-7-10(14)9-3-5-16-12(9)17-11/h3,5,7H,2,4,6H2,1H3,(H2,15,16,17)
• InChIKey: KFTUDCILMOFVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7807755
• LogD (pH = 7.4): 2.860436
• Log P: 2.8615584
• Molar Refractivity: 91.26 cm^3
• Polarizability: 33.901836 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.97
• LOG S: -5.07
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6