N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 509605
• Molecular Formular: C15H20F3N5
• Molecular Mass: 327.3480096
• Monoisotopic Mass: 327.16708033
• SMILES: n1(nc(cc1C)C)C(CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNc1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H20F3N5/c1-10-8-11(2)23(22-10)12(3)9-20-14-19-7-5-13(21-14)4-6-15(16,17)18/h5,7-8,12H,4,6,9H2,1-3H3,(H,19,20,21)
• InChIKey: HQRSTVDLZYHKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.627023
• LogD (pH = 7.4): 2.644793
• Log P: 2.6450233
• Molar Refractivity: 94.6172 cm^3
• Polarizability: 29.80313 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: 2.78
• LOG S: -3.96
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6