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

• ChemBase ID: 496102
• Molecular Formular: C14H16F3N7
• Molecular Mass: 339.3189496
• Monoisotopic Mass: 339.14192821
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2nc(ccn2)N)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C14H16F3N7/c1-9-8-10(14(15,16)17)21-13(20-9)24-6-4-23(5-7-24)12-19-3-2-11(18)22-12/h2-3,8H,4-7H2,1H3,(H2,18,19,22)
• InChIKey: ALOKZIWUDHYYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.233605
• LogD (pH = 7.4): 2.3109899
• Log P: 2.4906814
• Molar Refractivity: 85.4629 cm^3
• Polarizability: 29.414124 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -4.42
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3