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

• ChemBase ID: 714752
• Molecular Formular: C17H21N3S
• Molecular Mass: 299.43374
• Monoisotopic Mass: 299.14561869
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H21N3S/c1-11-6-7-15-17(13(11)3)20-16(19-15)10-18-12(2)9-14-5-4-8-21-14/h4-8,12,18H,9-10H2,1-3H3,(H,19,20)
• InChIKey: VJDBMFQARLWHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4954945
• LogD (pH = 7.4): 3.177506
• Log P: 4.2604527
• Molar Refractivity: 88.4126 cm^3
• Polarizability: 35.25616 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.93
• LOG S: -3.73
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5