N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 317500
• Molecular Formular: C15H11F3N4S
• Molecular Mass: 336.3348496
• Monoisotopic Mass: 336.06565203
• SMILES: n1c(C(F)(F)F)nccc1NCc1c(ncs1)c1ccccc1
• Canonical SMILES: FC(c1nccc(n1)NCc1scnc1c1ccccc1)(F)F
• InChI: InChI=1S/C15H11F3N4S/c16-15(17,18)14-19-7-6-12(22-14)20-8-11-13(21-9-23-11)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,19,20,22)
• InChIKey: BUYOMZCXCFLACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.47169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.300151
• LogD (pH = 7.4): 4.300236
• Log P: 4.300237
• Molar Refractivity: 83.2335 cm^3
• Polarizability: 30.883125 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.96
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5