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

• ChemBase ID: 572309
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: n1c2[nH]ccc2ccc1NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C12H13N5S/c1-2-10-16-17-11(18-10)7-14-9-4-3-8-5-6-13-12(8)15-9/h3-6H,2,7H2,1H3,(H2,13,14,15)
• InChIKey: DSCYTHUURPPEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0559179
• LogD (pH = 7.4): 1.6662217
• Log P: 1.6853193
• Molar Refractivity: 73.7859 cm^3
• Polarizability: 27.066914 Å^3
• Polar Surface Area: 66.49 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: 1.38
• LOG S: -2.26
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4