(1H-imidazol-2-ylmethyl)(methyl)[1-(pyridin-3-yl)propyl]amine

• ChemBase ID: 721098
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1c([nH]cc1)CN(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(Cc1ncc[nH]1)C)c1cccnc1
• InChI: InChI=1S/C13H18N4/c1-3-12(11-5-4-6-14-9-11)17(2)10-13-15-7-8-16-13/h4-9,12H,3,10H2,1-2H3,(H,15,16)
• InChIKey: SXTQDVMFFUYTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(methyl)[1-(pyridin-3-yl)propyl]amine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(methyl)[1-(pyridin-3-yl)propyl]amine
• Synonyms: (1H-imidazol-2-ylmethyl)methyl(1-pyridin-3-ylpropyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06824588
• LogD (pH = 7.4): 1.2030305
• Log P: 1.3152372
• Molar Refractivity: 68.281 cm^3
• Polarizability: 26.573324 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.91
• LOG S: 0.64
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5