N-methyl-N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 824363
• Molecular Formular: C12H11F3N4
• Molecular Mass: 268.2377496
• Monoisotopic Mass: 268.09358103
• SMILES: C(c1cnc(N(Cc2ncncc2)C)cc1)(F)(F)F
• Canonical SMILES: CN(c1ccc(cn1)C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C12H11F3N4/c1-19(7-10-4-5-16-8-18-10)11-3-2-9(6-17-11)12(13,14)15/h2-6,8H,7H2,1H3
• InChIKey: ZQQAXYXSGWLEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-methyl-N-(4-pyrimidinylmethyl)-5-(trifluoromethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0348785
• LogD (pH = 7.4): 2.2154427
• Log P: 2.2183578
• Molar Refractivity: 65.3716 cm^3
• Polarizability: 23.208395 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.61
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4