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

• ChemBase ID: 850006
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1c([nH]cc1)CN(C(Cc1ncccc1)C)C
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1ncc[nH]1
• InChI: InChI=1S/C13H18N4/c1-11(9-12-5-3-4-6-14-12)17(2)10-13-15-7-8-16-13/h3-8,11H,9-10H2,1-2H3,(H,15,16)
• InChIKey: KFNOHILNHWFVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.618502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6496815
• LogD (pH = 7.4): 0.8103592
• Log P: 1.1111994
• Molar Refractivity: 67.9342 cm^3
• Polarizability: 26.498968 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: 0.64