(1H-1,3-benzodiazol-2-ylmethyl)({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl})methylamine

• ChemBase ID: 486954
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1nc([nH]c1)CC1CCCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H25N5/c1-24(13-19-22-16-8-4-5-9-17(16)23-19)12-15-11-20-18(21-15)10-14-6-2-3-7-14/h4-5,8-9,11,14H,2-3,6-7,10,12-13H2,1H3,(H,20,21)(H,22,23)
• InChIKey: RVVGOBJUTYSAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl})methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl})methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl){[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6838406
• LogD (pH = 7.4): 2.8628967
• Log P: 2.942142
• Molar Refractivity: 95.5004 cm^3
• Polarizability: 38.37896 Å^3
• Polar Surface Area: 60.6 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: 2.96
• LOG S: -3.08
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6