N-{[2-(1H-imidazol-2-yl)phenyl]methyl}-N,1-dimethylpyrrolidin-3-amine

• ChemBase ID: 696682
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(ncc[nH]1)c1c(CN(C2CN(CC2)C)C)cccc1
• Canonical SMILES: CN1CCC(C1)N(Cc1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C16H22N4/c1-19-10-7-14(12-19)20(2)11-13-5-3-4-6-15(13)16-17-8-9-18-16/h3-6,8-9,14H,7,10-12H2,1-2H3,(H,17,18)
• InChIKey: PIAYFOPLJOSSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-2-yl)phenyl]methyl}-N,1-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: N-{[2-(1H-imidazol-2-yl)phenyl]methyl}-N,1-dimethylpyrrolidin-3-amine
• Synonyms: N-[2-(1H-imidazol-2-yl)benzyl]-N,1-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4948368
• LogD (pH = 7.4): -0.5493454
• Log P: 1.7877892
• Molar Refractivity: 93.2428 cm^3
• Polarizability: 32.66626 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -0.96
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4