(butan-2-yl)(1H-imidazol-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 460851
• Molecular Formular: C14H20N4
• Molecular Mass: 244.3354
• Monoisotopic Mass: 244.16879666
• SMILES: n1c([nH]cc1)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ncc[nH]1)Cc1ccncc1)C
• InChI: InChI=1S/C14H20N4/c1-3-12(2)18(11-14-16-8-9-17-14)10-13-4-6-15-7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,16,17)
• InChIKey: IIEPKZDZJXZECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(1H-imidazol-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(pyridin-4-ylmethyl)sec-butylamine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-(pyridin-4-ylmethyl)butan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1049651
• LogD (pH = 7.4): 1.4581155
• Log P: 1.6720451
• Molar Refractivity: 73.0296 cm^3
• Polarizability: 28.41824 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: 0.09
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6