N-[3-(1H-1,2,3-triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 510054
• Molecular Formular: C10H11F3N6
• Molecular Mass: 272.2297496
• Monoisotopic Mass: 272.09972904
• SMILES: n1nccn1CCCNc1nc(C(F)(F)F)ncc1
• Canonical SMILES: FC(c1nccc(n1)NCCCn1nncc1)(F)F
• InChI: InChI=1S/C10H11F3N6/c11-10(12,13)9-15-4-2-8(17-9)14-3-1-6-19-7-5-16-18-19/h2,4-5,7H,1,3,6H2,(H,14,15,17)
• InChIKey: CRHAWUUVLKELJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(1,2,3-triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-[3-(1H-1,2,3-triazol-1-yl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.993595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5095055
• LogD (pH = 7.4): 1.5095696
• Log P: 1.5095705
• Molar Refractivity: 75.079 cm^3
• Polarizability: 22.006287 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -1.74
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6