1-benzyl-2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 458901
• 分子式: C26H30N6O2S
• 平均质量: 490.6204
• 单一同位素质量: 490.21509523
• SMILES: n1(c2c(C(=O)NCCSc3n(ccn3)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)NCCSc1nccn1C)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N6O2S/c1-17(2)24(33)30-20-14-21(25(34)27-11-13-35-26-28-10-12-31(26)4)23-22(15-20)29-18(3)32(23)16-19-8-6-5-7-9-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H,27,34)(H,30,33)
• InChIKey: GBUWIRPUSIYISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-2-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-(2-methylpropanamido)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.299273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4462497
• LogD (pH = 7.4): 3.8393595
• Log P: 3.8459754
• 摩尔折射率: 141.3339 cm^3
• 极化性: 54.08065 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.28
• LOG S: -7.13
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8