1-benzyl-5-acetamido-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 457672
• 分子式: C26H25N7O2
• 平均质量: 467.5224
• 单一同位素质量: 467.20697308
• SMILES: n1(c2c(C(=O)NCCc3nc4n(c3)cccn4)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cn2c(n1)nccc2)Cc1ccccc1)C
• InChI: InChI=1S/C26H25N7O2/c1-17-29-23-14-21(30-18(2)34)13-22(24(23)33(17)15-19-7-4-3-5-8-19)25(35)27-11-9-20-16-32-12-6-10-28-26(32)31-20/h3-8,10,12-14,16H,9,11,15H2,1-2H3,(H,27,35)(H,30,34)
• InChIKey: UHTWDAFJCKQVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-acetamido-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-6-acetamido-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-benzyl-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-2-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.556089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2939286
• LogD (pH = 7.4): 1.515961
• Log P: 1.5197514
• 摩尔折射率: 135.278 cm^3
• 极化性: 50.832558 Å^3
• 极化表面积: 106.21 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: 2
• Log P: 2.36
• LOG S: -5.79
• 极化表面积: 106.21 Å^2
• 可自由旋转的化学键: 7