N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 478183
• Molecular Formular: C12H15F3N6
• Molecular Mass: 300.2829096
• Monoisotopic Mass: 300.13102917
• SMILES: c1(nc([nH]n1)C)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H15F3N6/c1-7(10-18-8(2)20-21-10)17-11-16-6-4-9(19-11)3-5-12(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,17,19)(H,18,20,21)
• InChIKey: WZUPZNWWLCHHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1297028
• LogD (pH = 7.4): 2.1324327
• Log P: 2.1424375
• Molar Refractivity: 73.3842 cm^3
• Polarizability: 25.533678 Å^3
• Polar Surface Area: 79.38 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: 1.04
• LOG S: -2.28
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5