1-[4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 498173
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c1(scc(c1)CN(CCCc1n(ccn1)C)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CCCc1nccn1C
• InChI: InChI=1S/C15H21N3OS/c1-12(19)14-9-13(11-20-14)10-17(2)7-4-5-15-16-6-8-18(15)3/h6,8-9,11H,4-5,7,10H2,1-3H3
• InChIKey: JQBRRXCOBHHIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913771
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2121959
• LogD (pH = 7.4): 1.119919
• Log P: 1.813691
• Molar Refractivity: 83.1389 cm^3
• Polarizability: 31.554739 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.19
• LOG S: -1.33
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7