1-{[2-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 325411
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c2c([nH]c1CNCc1c(CN3C(=O)CCC3)cccc1)c(c(cc2)C)C
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C22H26N4O/c1-15-9-10-19-22(16(15)2)25-20(24-19)13-23-12-17-6-3-4-7-18(17)14-26-11-5-8-21(26)27/h3-4,6-7,9-10,23H,5,8,11-14H2,1-2H3,(H,24,25)
• InChIKey: CJKCHDJMPXXWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[2-({[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 1-[2-({[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}methyl)benzyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.183179
• LogD (pH = 7.4): 2.745312
• Log P: 3.0376291
• Molar Refractivity: 107.9477 cm^3
• Polarizability: 42.69086 Å^3
• Polar Surface Area: 61.02 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: 1.89
• LOG S: -3.46
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6