N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 783152
• Molecular Formular: C13H16F3N5
• Molecular Mass: 299.2948496
• Monoisotopic Mass: 299.1357802
• SMILES: c1(cn(nc1)C)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cn1ncc(c1)C(Nc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H16F3N5/c1-9(10-7-18-21(2)8-10)19-12-17-6-4-11(20-12)3-5-13(14,15)16/h4,6-9H,3,5H2,1-2H3,(H,17,19,20)
• InChIKey: ATTZZIDJQQFFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2234418
• LogD (pH = 7.4): 2.2366726
• Log P: 2.236844
• Molar Refractivity: 85.3996 cm^3
• Polarizability: 26.321737 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.51
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5