2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}benzonitrile

• ChemBase ID: 501280
• Molecular Formular: C16H19N3S
• Molecular Mass: 285.40716
• Monoisotopic Mass: 285.12996862
• SMILES: n1c(scc1CN(Cc1c(C#N)cccc1)C)C(C)C
• Canonical SMILES: N#Cc1ccccc1CN(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C16H19N3S/c1-12(2)16-18-15(11-20-16)10-19(3)9-14-7-5-4-6-13(14)8-17/h4-7,11-12H,9-10H2,1-3H3
• InChIKey: FTGZLJYOJUANRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}benzonitrile
• IUPAC Traditional name: 2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}methyl)benzonitrile
• Synonyms: 2-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.295503
• LogD (pH = 7.4): 3.5964897
• Log P: 3.6020634
• Molar Refractivity: 83.2632 cm^3
• Polarizability: 32.015373 Å^3
• Polar Surface Area: 39.92 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: 3.05
• LOG S: -3.14
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 5