tert-butyl(1H-imidazol-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 466727
• Molecular Formular: C13H19N3S
• Molecular Mass: 249.37506
• Monoisotopic Mass: 249.12996862
• SMILES: N(Cc1cscc1)(Cc1ncc[nH]1)C(C)(C)C
• Canonical SMILES: CC(N(Cc1ccsc1)Cc1[nH]ccn1)(C)C
• InChI: InChI=1S/C13H19N3S/c1-13(2,3)16(8-11-4-7-17-10-11)9-12-14-5-6-15-12/h4-7,10H,8-9H2,1-3H3,(H,14,15)
• InChIKey: QVLDDNSAFKECMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(1H-imidazol-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: tert-butyl(1H-imidazol-2-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-2-methyl-N-(3-thienylmethyl)propan-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 2.46
• LOG S: -2.11
• Polar Surface Area: 31.92 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.617727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7731278
• LogD (pH = 7.4): 2.1755788
• Log P: 2.4282138
• Molar Refractivity: 72.4065 cm^3
• Polarizability: 27.955408 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5