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

• ChemBase ID: 527065
• Molecular Formular: C16H20N4S
• Molecular Mass: 300.4218
• Monoisotopic Mass: 300.14086766
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H20N4S/c1-10-5-6-13-15(11(10)2)19-14(18-13)9-20(4)12(3)16-17-7-8-21-16/h5-8,12H,9H2,1-4H3,(H,18,19)
• InChIKey: PLRDMLPVYYWZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6666758
• LogD (pH = 7.4): 3.3071141
• Log P: 3.3261065
• Molar Refractivity: 86.5625 cm^3
• Polarizability: 34.439552 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: 2.77
• LOG S: -2.75
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4