N-[1-ethyl-2-(pyridin-3-yl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase ID: 387094
• Molecular Formular: C25H26N6O3S
• Molecular Mass: 490.57734
• Monoisotopic Mass: 490.17870972
• SMILES: c1(n(c2c(C(=O)N3C(c4nccs4)CCC3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC1c1nccs1)CC)c1cccnc1
• InChI: InChI=1S/C25H26N6O3S/c1-3-30-22-18(25(33)31-10-5-7-20(31)24-27-9-11-35-24)12-17(28-21(32)15-34-2)13-19(22)29-23(30)16-6-4-8-26-14-16/h4,6,8-9,11-14,20H,3,5,7,10,15H2,1-2H3,(H,28,32)
• InChIKey: NYBKWDYFPJQRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-ethyl-2-(pyridin-3-yl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[1-ethyl-2-(pyridin-3-yl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• Synonyms: N-(1-ethyl-2-(3-pyridinyl)-7-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0570605
• LogD (pH = 7.4): 2.082515
• Log P: 2.082853
• Molar Refractivity: 144.181 cm^3
• Polarizability: 51.883896 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.02
• LOG S: -5.5
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5