(2-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase ID: 580003
• Molecular Formular: C16H26N4S
• Molecular Mass: 306.46944
• Monoisotopic Mass: 306.18781785
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1cscc1)CCN(C)C)C
• InChI: InChI=1S/C16H26N4S/c1-5-16-17-13(2)15(18-16)11-20(8-7-19(3)4)10-14-6-9-21-12-14/h6,9,12H,5,7-8,10-11H2,1-4H3,(H,17,18)
• InChIKey: SXKGUHMJOMTBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC Traditional name: (2-{[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• Synonyms: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2384999
• LogD (pH = 7.4): 0.35740688
• Log P: 2.194704
• Molar Refractivity: 90.8296 cm^3
• Polarizability: 34.854107 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -3.07
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8