[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)[2-(methylamino)ethyl]amine

• ChemBase ID: 857618
• Molecular Formular: C12H23ClN4
• Molecular Mass: 258.79082
• Monoisotopic Mass: 258.16112444
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(CCNC)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(CCNC)C
• InChI: InChI=1S/C12H23ClN4/c1-4-5-6-11-15-10(12(13)16-11)9-17(3)8-7-14-2/h14H,4-9H2,1-3H3,(H,15,16)
• InChIKey: BWGVFINDAGYQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)[2-(methylamino)ethyl]amine
• IUPAC Traditional name: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl)[2-(methylamino)ethyl]amine
• Synonyms: N-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.468594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.924395
• LogD (pH = 7.4): -0.9181383
• Log P: 1.1299951
• Molar Refractivity: 72.8332 cm^3
• Polarizability: 28.586487 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -1.74
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 8