[(1,3-dimethylpyrrolidin-3-yl)methyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine

• ChemBase ID: 562694
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1(cncc1)c1ccc(CN(CC2(CN(CC2)C)C)C)cc1
• Canonical SMILES: CN(CC1(C)CCN(C1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H26N4/c1-18(8-10-20(2)13-18)14-21(3)12-16-4-6-17(7-5-16)22-11-9-19-15-22/h4-7,9,11,15H,8,10,12-14H2,1-3H3
• InChIKey: WHGZWFLMPBAVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethylpyrrolidin-3-yl)methyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine
• IUPAC Traditional name: [(1,3-dimethylpyrrolidin-3-yl)methyl]({[4-(imidazol-1-yl)phenyl]methyl})methylamine
• Synonyms: 1-(1,3-dimethylpyrrolidin-3-yl)-N-[4-(1H-imidazol-1-yl)benzyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6532233
• LogD (pH = 7.4): -0.6063366
• Log P: 2.2545536
• Molar Refractivity: 102.4613 cm^3
• Polarizability: 36.36589 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -2.55
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5