1-methanesulfonyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase ID: 533012
• Molecular Formular: C13H19F3N4O2S
• Molecular Mass: 352.3757696
• Monoisotopic Mass: 352.11808153
• SMILES: S(=O)(=O)(N1CCN(c2nc(ccn2)CCC(F)(F)F)CCC1)C
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCCN(CC1)S(=O)(=O)C)(F)F
• InChI: InChI=1S/C13H19F3N4O2S/c1-23(21,22)20-8-2-7-19(9-10-20)12-17-6-4-11(18-12)3-5-13(14,15)16/h4,6H,2-3,5,7-10H2,1H3
• InChIKey: VHQQTLZTMRQKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-methanesulfonyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane
• Synonyms: 1-(methylsulfonyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9222767
• LogD (pH = 7.4): 0.9320874
• Log P: 0.932214
• Molar Refractivity: 80.4873 cm^3
• Polarizability: 30.25286 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.38
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3