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

• ChemBase ID: 424479
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: c1(c(nns1)C)CN(c1nc2[nH]ccc2cc1)C
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)Cc1snnc1C
• InChI: InChI=1S/C12H13N5S/c1-8-10(18-16-15-8)7-17(2)11-4-3-9-5-6-13-12(9)14-11/h3-6H,7H2,1-2H3,(H,13,14)
• InChIKey: IMWABGLSAVRNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.967857
• LogD (pH = 7.4): 2.4874258
• Log P: 2.5013192
• Molar Refractivity: 72.9685 cm^3
• Polarizability: 27.077402 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.05
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3