(1H-1,3-benzodiazol-2-ylmethyl)(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase ID: 340198
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c([nH]c2c1cccc2)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)CCCc1nccn1C
• InChI: InChI=1S/C16H21N5/c1-20(10-5-8-16-17-9-11-21(16)2)12-15-18-13-6-3-4-7-14(13)19-15/h3-4,6-7,9,11H,5,8,10,12H2,1-2H3,(H,18,19)
• InChIKey: LWRURLOPYKAPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• Synonyms: (1H-benzimidazol-2-ylmethyl)methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4596468
• LogD (pH = 7.4): 0.8805964
• Log P: 1.7025868
• Molar Refractivity: 84.0837 cm^3
• Polarizability: 33.499058 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -1.65
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6