N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 551997
• Molecular Formular: C11H11F3N4S
• Molecular Mass: 288.2920496
• Monoisotopic Mass: 288.06565203
• SMILES: c1(nc(C(F)(F)F)ccn1)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3N4S/c1-7-16-8(6-19-7)5-18(2)10-15-4-3-9(17-10)11(12,13)14/h3-4,6H,5H2,1-2H3
• InChIKey: ZHGAEUYJXFLPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6866124
• LogD (pH = 7.4): 2.6880484
• Log P: 2.6880667
• Molar Refractivity: 66.4381 cm^3
• Polarizability: 23.79617 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: 2.7
• LOG S: -3.77
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4