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

• ChemBase ID: 672248
• Molecular Formular: C17H18F3N5O
• Molecular Mass: 365.3529296
• Monoisotopic Mass: 365.14634488
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2nc(nc(c2C)C)C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18F3N5O/c1-9-10(2)23-16(17(18,19)20)25-14(9)12-8-13(21-6-7-26-3)24-15-11(12)4-5-22-15/h4-5,8H,6-7H2,1-3H3,(H2,21,22,24)
• InChIKey: ZZYDROICGSIZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83539
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5382566
• LogD (pH = 7.4): 3.665391
• Log P: 3.667288
• Molar Refractivity: 93.1868 cm^3
• Polarizability: 35.031414 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.75
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5