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编号: 387094
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: N-[1-ethyl-2-(pyridin-3-yl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• 别名: N-(1-ethyl-2-(3-pyridinyl)-7-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.37284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0570605
• LogD (pH = 7.4): 2.082515
• Log P: 2.082853
• 摩尔折射率: 144.181 cm^3
• 极化性: 51.883896 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.5
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5