2,2,2-trifluoro-1-[4-(pyrimidin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 499152
• Molecular Formular: C11H13F3N4O
• Molecular Mass: 274.2423296
• Monoisotopic Mass: 274.10414572
• SMILES: C(=O)(C(F)(F)F)N1CCN(c2ncncc2)CCC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCCN(CC1)c1ccncn1
• InChI: InChI=1S/C11H13F3N4O/c12-11(13,14)10(19)18-5-1-4-17(6-7-18)9-2-3-15-8-16-9/h2-3,8H,1,4-7H2
• InChIKey: BQOQEAIEQOGCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[4-(pyrimidin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[4-(pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-pyrimidin-4-yl-4-(trifluoroacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82933843
• LogD (pH = 7.4): 1.0155083
• Log P: 1.0185392
• Molar Refractivity: 63.6613 cm^3
• Polarizability: 22.549065 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.16
• LOG S: -1.82
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2