N-[3-(methylsulfanyl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 687808
• Molecular Formular: C9H12F3N3S
• Molecular Mass: 251.2718896
• Monoisotopic Mass: 251.07040306
• SMILES: n1c(C(F)(F)F)nccc1NCCCSC
• Canonical SMILES: CSCCCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C9H12F3N3S/c1-16-6-2-4-13-7-3-5-14-8(15-7)9(10,11)12/h3,5H,2,4,6H2,1H3,(H,13,14,15)
• InChIKey: HDFKNAZMMWCDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-[3-(methylthio)propyl]-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.767105
• LogD (pH = 7.4): 2.767162
• Log P: 2.7671628
• Molar Refractivity: 60.7015 cm^3
• Polarizability: 21.310991 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.05
• LOG S: -2.4
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 6