[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 651911
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(c1ncn[nH]1)C
• Canonical SMILES: CC(c1ncn[nH]1)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C14H18N6/c1-8-4-5-11-13(9(8)2)19-12(18-11)6-15-10(3)14-16-7-17-20-14/h4-5,7,10,15H,6H2,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: LSQCBLMALZLZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.235745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2144645
• LogD (pH = 7.4): 1.8235333
• Log P: 1.9019302
• Molar Refractivity: 78.9209 cm^3
• Polarizability: 30.742718 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.93
• LOG S: -0.95
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4