[(3-chloropyridin-4-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase ID: 591612
• Molecular Formular: C12H15ClN4
• Molecular Mass: 250.7273
• Monoisotopic Mass: 250.09852418
• SMILES: n1c([nH]cc1C)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1ccncc1Cl)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C12H15ClN4/c1-9-5-15-12(16-9)8-17(2)7-10-3-4-14-6-11(10)13/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: CZEKTWYTHAIAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloropyridin-4-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: [(3-chloropyridin-4-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• Synonyms: 1-(3-chloropyridin-4-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40293244
• LogD (pH = 7.4): 1.0885218
• Log P: 1.1115545
• Molar Refractivity: 68.7345 cm^3
• Polarizability: 26.535896 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -1.31
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4