1-(5-ethylpyrimidin-2-yl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 339715
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: S(=O)(=O)(N1CCN(c2ncc(cn2)CC)CCC1)N1CCCC1
• Canonical SMILES: CCc1cnc(nc1)N1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H25N5O2S/c1-2-14-12-16-15(17-13-14)18-6-5-9-20(11-10-18)23(21,22)19-7-3-4-8-19/h12-13H,2-11H2,1H3
• InChIKey: YHMSHIDIVZPZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethylpyrimidin-2-yl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-ethylpyrimidin-2-yl)-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(5-ethylpyrimidin-2-yl)-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8193673
• LogD (pH = 7.4): 0.8206467
• Log P: 0.82066303
• Molar Refractivity: 91.6359 cm^3
• Polarizability: 35.27237 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -2.34
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2