5-[5-(butan-2-yl)-4-phenyl-1H-imidazol-1-yl]pentan-1-amine

• ChemBase ID: 782278
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: n1c(c(n(c1)CCCCCN)C(CC)C)c1ccccc1
• Canonical SMILES: NCCCCCn1cnc(c1C(CC)C)c1ccccc1
• InChI: InChI=1S/C18H27N3/c1-3-15(2)18-17(16-10-6-4-7-11-16)20-14-21(18)13-9-5-8-12-19/h4,6-7,10-11,14-15H,3,5,8-9,12-13,19H2,1-2H3
• InChIKey: HUVZYFFCYNXRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(butan-2-yl)-4-phenyl-1H-imidazol-1-yl]pentan-1-amine
• IUPAC Traditional name: 5-[4-phenyl-5-(sec-butyl)imidazol-1-yl]pentan-1-amine
• Synonyms: 5-(5-sec-butyl-4-phenyl-1H-imidazol-1-yl)pentan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2639046
• LogD (pH = 7.4): 1.2434524
• Log P: 3.86806
• Molar Refractivity: 89.4808 cm^3
• Polarizability: 36.1398 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -3.47
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 8