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

• ChemBase ID: 571213
• Molecular Formular: C12H14N6
• Molecular Mass: 242.27976
• Monoisotopic Mass: 242.12799448
• SMILES: c1(nc([nH]n1)C)C(Nc1nc2[nH]ccc2cc1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C12H14N6/c1-7(11-15-8(2)17-18-11)14-10-4-3-9-5-6-13-12(9)16-10/h3-7H,1-2H3,(H2,13,14,16)(H,15,17,18)
• InChIKey: MFWPMRYQRBMAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027771
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.368026
• LogD (pH = 7.4): 1.9609557
• Log P: 1.9886117
• Molar Refractivity: 71.3669 cm^3
• Polarizability: 26.072683 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.69
• LOG S: -1.56
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3