N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 450342
• Molecular Formular: C13H19F3N4O3S
• Molecular Mass: 368.3751696
• Monoisotopic Mass: 368.11299615
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: FC(CCc1ccnc(n1)NCC1OCCN(C1)S(=O)(=O)C)(F)F
• InChI: InChI=1S/C13H19F3N4O3S/c1-24(21,22)20-6-7-23-11(9-20)8-18-12-17-5-3-10(19-12)2-4-13(14,15)16/h3,5,11H,2,4,6-9H2,1H3,(H,17,18,19)
• InChIKey: ZYBVIEGRTWFTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717211
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2348154
• LogD (pH = 7.4): 0.24958828
• Log P: 0.24978012
• Molar Refractivity: 82.1008 cm^3
• Polarizability: 31.03248 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.32
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5