1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,N-dimethylazepan-4-amine

• ChemBase ID: 699919
• Molecular Formular: C14H26N4
• Molecular Mass: 250.38304
• Monoisotopic Mass: 250.21574685
• SMILES: c1(n(ccn1)CC)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C14H26N4/c1-4-18-11-8-15-14(18)12-17-9-5-6-13(7-10-17)16(2)3/h8,11,13H,4-7,9-10,12H2,1-3H3
• InChIKey: XLOFURRFVXYWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-N,N-dimethylazepan-4-amine
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,N-dimethylazepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3730378
• LogD (pH = 7.4): -1.7728136
• Log P: 0.99399185
• Molar Refractivity: 76.6235 cm^3
• Polarizability: 29.650208 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -1.09
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4