N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase ID: 397696
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: C(=O)(c1cc(NCc2sc(cc2)C)ccc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: Cc1ccc(s1)CNc1cccc(c1)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C20H24N4OS/c1-15-7-8-19(26-15)14-22-18-6-4-5-17(13-18)20(25)23(3)11-12-24-10-9-21-16(24)2/h4-10,13,22H,11-12,14H2,1-3H3
• InChIKey: PMFNJZXRTJJLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC Traditional name: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}benzamide
• Synonyms: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-{[(5-methyl-2-thienyl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.249008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0446928
• LogD (pH = 7.4): 2.815866
• Log P: 3.0572233
• Molar Refractivity: 108.0636 cm^3
• Polarizability: 39.843327 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -4.4
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7