3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 596688
• Molecular Formular: C16H19F3N6
• Molecular Mass: 352.3574696
• Monoisotopic Mass: 352.1623293
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C16H19F3N6/c1-11-9-13(16(17,18)19)23-15(22-11)25-7-5-24(6-8-25)10-12-3-2-4-21-14(12)20/h2-4,9H,5-8,10H2,1H3,(H2,20,21)
• InChIKey: MRTWCILLPNWQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyridin-2-amine
• Synonyms: 3-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}methyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0381594
• LogD (pH = 7.4): 2.2624202
• Log P: 2.3510861
• Molar Refractivity: 90.8098 cm^3
• Polarizability: 32.3918 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: 2.33
• LOG S: -2.75
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4