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

• ChemBase ID: 691843
• Molecular Formular: C14H16F3N7
• Molecular Mass: 339.3189496
• Monoisotopic Mass: 339.14192821
• SMILES: c1(nc(n[nH]1)c1c2c(nc(c1)NCCN(C)C)[nH]cc2)C(F)(F)F
• Canonical SMILES: CN(CCNc1cc(c2n[nH]c(n2)C(F)(F)F)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C14H16F3N7/c1-24(2)6-5-18-10-7-9(8-3-4-19-11(8)20-10)12-21-13(23-22-12)14(15,16)17/h3-4,7H,5-6H2,1-2H3,(H2,18,19,20)(H,21,22,23)
• InChIKey: LRYDAAJHKODNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N,N-dimethyl-N'-{4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7871246
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2688123
• LogD (pH = 7.4): 0.8647134
• Log P: 0.9559015
• Molar Refractivity: 97.1901 cm^3
• Polarizability: 31.295383 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.27
• LOG S: -2.6
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 5