2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 825028
• Molecular Formular: C25H26N6O3S
• Molecular Mass: 490.57734
• Monoisotopic Mass: 490.17870972
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2nc(n(c2c(NC(=O)c2c(OC)cccc2)c1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NCc1cn2c(n1)SCC2)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H26N6O3S/c1-4-21-28-18-11-15(23(32)26-13-16-14-31-9-10-35-25(31)27-16)12-19(22(18)30(21)2)29-24(33)17-7-5-6-8-20(17)34-3/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,26,32)(H,29,33)
• InChIKey: DCRYRPXBEYZLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.852957
• LogD (pH = 7.4): 3.1036289
• Log P: 3.1077185
• Molar Refractivity: 137.3129 cm^3
• Polarizability: 52.165764 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.24
• LOG S: -7.08
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 5