N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}thiolan-3-amine

• ChemBase ID: 406628
• Molecular Formular: C12H21N3S
• Molecular Mass: 239.38024
• Monoisotopic Mass: 239.14561869
• SMILES: n1(c(cnc1)CNC1CCSC1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC1CSCC1)C
• InChI: InChI=1S/C12H21N3S/c1-10(2)7-15-9-13-5-12(15)6-14-11-3-4-16-8-11/h5,9-11,14H,3-4,6-8H2,1-2H3
• InChIKey: VBQTUAZINHKQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}thiolan-3-amine
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}thiolan-3-amine
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3841565
• LogD (pH = 7.4): 0.29884458
• Log P: 1.437898
• Molar Refractivity: 70.5209 cm^3
• Polarizability: 27.493715 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.49
• LOG S: -1.21
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5