N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase ID: 863675
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1c([nH]cc1C)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C13H18N4OS/c1-9-6-14-12(16-9)7-17(3)13(18)5-4-11-10(2)15-8-19-11/h6,8H,4-5,7H2,1-3H3,(H,14,16)
• InChIKey: PCTQYCMLBDJRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• Synonyms: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19970454
• LogD (pH = 7.4): 0.40989432
• Log P: 0.42911437
• Molar Refractivity: 74.8061 cm^3
• Polarizability: 28.482275 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.18
• LOG S: -3.11
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5