N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 696168
• Molecular Formular: C13H19F3N4O2S
• Molecular Mass: 352.3757696
• Monoisotopic Mass: 352.11808153
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NCCS(=O)(=O)N1CCCC1)(F)F
• InChI: InChI=1S/C13H19F3N4O2S/c14-13(15,16)5-3-11-4-6-17-12(19-11)18-7-10-23(21,22)20-8-1-2-9-20/h4,6H,1-3,5,7-10H2,(H,17,18,19)
• InChIKey: PJLLZNOIJZWQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9510739
• LogD (pH = 7.4): 0.96630234
• Log P: 0.96650016
• Molar Refractivity: 81.0209 cm^3
• Polarizability: 30.253256 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.14
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6