5-({4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 320475
• Molecular Formular: C15H17F3N6
• Molecular Mass: 338.3308896
• Monoisotopic Mass: 338.14667923
• SMILES: n1c(N2CCN(Cc3cnc(nc3)N)CC2)cccc1C(F)(F)F
• Canonical SMILES: Nc1ncc(cn1)CN1CCN(CC1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6/c16-15(17,18)12-2-1-3-13(22-12)24-6-4-23(5-7-24)10-11-8-20-14(19)21-9-11/h1-3,8-9H,4-7,10H2,(H2,19,20,21)
• InChIKey: CXKSQDQLRTZPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine
• Synonyms: 5-({4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0573453
• LogD (pH = 7.4): 2.1511345
• Log P: 2.219716
• Molar Refractivity: 86.2183 cm^3
• Polarizability: 30.646702 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -1.46
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3