(butan-2-yl)(1H-imidazol-4-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 531922
• Molecular Formular: C14H20N4
• Molecular Mass: 244.3354
• Monoisotopic Mass: 244.16879666
• SMILES: n1c(CN(Cc2cnccc2)C(CC)C)c[nH]c1
• Canonical SMILES: CCC(N(Cc1c[nH]cn1)Cc1cccnc1)C
• InChI: InChI=1S/C14H20N4/c1-3-12(2)18(10-14-8-16-11-17-14)9-13-5-4-6-15-7-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,16,17)
• InChIKey: LNFKCNVWNMWXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(1H-imidazol-4-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (1H-imidazol-4-ylmethyl)(pyridin-3-ylmethyl)sec-butylamine
• Synonyms: N-(1H-imidazol-4-ylmethyl)-N-(pyridin-3-ylmethyl)butan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20727922
• LogD (pH = 7.4): 1.2957704
• Log P: 1.6803505
• Molar Refractivity: 73.1804 cm^3
• Polarizability: 28.417688 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