1,6-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 689036
• Molecular Formular: C15H16F3N7
• Molecular Mass: 351.3296496
• Monoisotopic Mass: 351.14192821
• SMILES: c12c(c(nc(n1)C)NCCc1nc(C(F)(F)F)cc(n1)C)cnn2C
• Canonical SMILES: Cc1nc(CCNc2nc(C)nc3c2cnn3C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N7/c1-8-6-11(15(16,17)18)24-12(21-8)4-5-19-13-10-7-20-25(3)14(10)23-9(2)22-13/h6-7H,4-5H2,1-3H3,(H,19,22,23)
• InChIKey: AQGAEIHJDNTMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,6-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,6-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.110188
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4566815
• LogD (pH = 7.4): 2.457266
• Log P: 2.4572735
• Molar Refractivity: 98.7179 cm^3
• Polarizability: 31.212015 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.02
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5