3-methyl-N-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

• ChemBase ID: 829787
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1sccc1C
• InChI: InChI=1S/C16H18N4S/c1-12-4-10-21-15(12)16-19-7-9-20(16)8-6-18-14-3-5-17-11-13(14)2/h3-5,7,9-11H,6,8H2,1-2H3,(H,17,18)
• InChIKey: MUCGLINZNNHYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine
• IUPAC Traditional name: 3-methyl-N-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}pyridin-4-amine
• Synonyms: 3-methyl-N-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.708918
• LogD (pH = 7.4): 2.026893
• Log P: 2.9640396
• Molar Refractivity: 98.1093 cm^3
• Polarizability: 33.028748 Å^3
• Polar Surface Area: 42.74 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: 2.89
• LOG S: -3.84
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5