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

• ChemBase ID: 472378
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: n1c2[nH]ccc2ccc1NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C12H13N5S/c1-8-16-17-11(18-8)5-7-13-10-3-2-9-4-6-14-12(9)15-10/h2-4,6H,5,7H2,1H3,(H2,13,14,15)
• InChIKey: IZGQHHUVKYXWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5066595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54417294
• LogD (pH = 7.4): 1.1995237
• Log P: 1.2217962
• Molar Refractivity: 73.8584 cm^3
• Polarizability: 26.985922 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: 1.15
• LOG S: -2.07
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4