3-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 414381
• Molecular Formular: C15H19F3N6O
• Molecular Mass: 356.3461696
• Monoisotopic Mass: 356.15724392
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CC(F)(F)F)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C15H19F3N6O/c1-2-24-12-11(21-14(24)19)7-10(8-20-12)13(25)23-5-3-22(4-6-23)9-15(16,17)18/h7-8H,2-6,9H2,1H3,(H2,19,21)
• InChIKey: QQSWEAQPZKRFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 3-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• Synonyms: 3-ethyl-6-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9096935
• LogD (pH = 7.4): 0.9448414
• Log P: 0.94530994
• Molar Refractivity: 86.9552 cm^3
• Polarizability: 31.872374 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.21
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 4