N-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine

• ChemBase ID: 745011
• Molecular Formular: C19H21F3N6
• Molecular Mass: 390.4054496
• Monoisotopic Mass: 390.17797936
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: Cc1nc(nc(c1C)c1cc(NC2CCNCC2)nc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C19H21F3N6/c1-10-11(2)25-18(19(20,21)22)28-16(10)14-9-15(26-12-3-6-23-7-4-12)27-17-13(14)5-8-24-17/h5,8-9,12,23H,3-4,6-7H2,1-2H3,(H2,24,26,27)
• InChIKey: JYGHMEVFYLYRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC Traditional name: N-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• Synonyms: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836899
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.05009432
• LogD (pH = 7.4): 0.89511293
• Log P: 3.4125612
• Molar Refractivity: 102.2997 cm^3
• Polarizability: 38.770943 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.6
• LOG S: -3.26
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3