[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]amine

• ChemBase ID: 836099
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(Cn1cncc1)C(C)C
• Canonical SMILES: CC(C(Cn1cncc1)NCc1nc2c([nH]1)c(C)c(cc2)C)C
• InChI: InChI=1S/C18H25N5/c1-12(2)16(10-23-8-7-19-11-23)20-9-17-21-15-6-5-13(3)14(4)18(15)22-17/h5-8,11-12,16,20H,9-10H2,1-4H3,(H,21,22)
• InChIKey: MTXBBVXKJLSTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23180413
• LogD (pH = 7.4): 2.228973
• Log P: 3.1288593
• Molar Refractivity: 92.9808 cm^3
• Polarizability: 37.109188 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -3.07
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6