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

• ChemBase ID: 785474
• Molecular Formular: C13H16F3N5
• Molecular Mass: 299.2948496
• Monoisotopic Mass: 299.1357802
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NC(Cn1nccc1)C
• Canonical SMILES: CC(Cn1cccn1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H16F3N5/c1-10(9-21-8-2-6-18-21)19-12-17-7-4-11(20-12)3-5-13(14,15)16/h2,4,6-8,10H,3,5,9H2,1H3,(H,17,19,20)
• InChIKey: GGKVNGMQOXAWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.721121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2997155
• LogD (pH = 7.4): 2.3139076
• Log P: 2.3140917
• Molar Refractivity: 84.876 cm^3
• Polarizability: 26.325731 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -2.97
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6