1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]azepan-4-amine

• ChemBase ID: 832869
• Molecular Formular: C10H18N4O2S
• Molecular Mass: 258.34052
• Monoisotopic Mass: 258.11504684
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C10H18N4O2S/c1-13-7-10(12-8-13)17(15,16)14-5-2-3-9(11)4-6-14/h7-9H,2-6,11H2,1H3
• InChIKey: KMODRULKEXDXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]azepan-4-amine
• IUPAC Traditional name: 1-(1-methylimidazol-4-ylsulfonyl)azepan-4-amine
• Synonyms: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5649235
• LogD (pH = 7.4): -3.0201797
• Log P: -0.54516727
• Molar Refractivity: 66.2007 cm^3
• Polarizability: 26.089314 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.91
• LOG S: 0.59
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 1