[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase ID: 319802
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(Cn1cncc1)C
• Canonical SMILES: CC(Cn1ccnc1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C16H21N5/c1-11-6-14-15(7-12(11)2)20-16(19-14)8-18-13(3)9-21-5-4-17-10-21/h4-7,10,13,18H,8-9H2,1-3H3,(H,19,20)
• InChIKey: UAXNOCXFXUMFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3482484
• LogD (pH = 7.4): 1.613309
• Log P: 2.241364
• Molar Refractivity: 83.9852 cm^3
• Polarizability: 33.41585 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -2.29
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5