N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 776976
• Molecular Formular: C11H12F3N5O
• Molecular Mass: 287.2410896
• Monoisotopic Mass: 287.09939469
• SMILES: n1c(C(F)(F)F)nccc1NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5O/c1-20-6-8-4-7(18-19-8)5-16-9-2-3-15-10(17-9)11(12,13)14/h2-4H,5-6H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: MVSFVJOFZXEODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.779533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6820962
• LogD (pH = 7.4): 1.6821673
• Log P: 1.682186
• Molar Refractivity: 68.0866 cm^3
• Polarizability: 23.624678 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: -0.54
• LOG S: -2.42
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6