methyl({[3-(methylsulfanyl)phenyl]methyl}){[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine

• ChemBase ID: 533423
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: c1(n(ccn1)C(C)C)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1nccn1C(C)C)C
• InChI: InChI=1S/C16H23N3S/c1-13(2)19-9-8-17-16(19)12-18(3)11-14-6-5-7-15(10-14)20-4/h5-10,13H,11-12H2,1-4H3
• InChIKey: WKOVBOGWKKDPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(methylsulfanyl)phenyl]methyl}){[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine
• IUPAC Traditional name: [(1-isopropylimidazol-2-yl)methyl](methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• Synonyms: 1-(1-isopropyl-1H-imidazol-2-yl)-N-methyl-N-[3-(methylthio)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0446231
• LogD (pH = 7.4): 3.132225
• Log P: 3.2190883
• Molar Refractivity: 88.3181 cm^3
• Polarizability: 34.13536 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.31
• LOG S: -3.13
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6