(butan-2-yl)[(2-butyl-1H-imidazol-4-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 849150
• Molecular Formular: C18H28N4
• Molecular Mass: 300.44172
• Monoisotopic Mass: 300.23139692
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(C(CC)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4/c1-4-6-7-18-20-12-17(21-18)14-22(15(3)5-2)13-16-8-10-19-11-9-16/h8-12,15H,4-7,13-14H2,1-3H3,(H,20,21)
• InChIKey: VFDFHKRNALVDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2902993
• LogD (pH = 7.4): 2.8939042
• Log P: 3.3930883
• Molar Refractivity: 91.45 cm^3
• Polarizability: 35.718285 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -1.9
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9