N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase编号: 841387
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C17H19N5O/c1-11-19-13-6-5-12(8-14(13)20-11)9-17(23)21-16-10-18-15-4-2-3-7-22(15)16/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,20)(H,21,23)
• InChIKey: XSRXCOQTAWOFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• 别名: 2-(2-methyl-1H-benzimidazol-5-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.45
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.0077687637
• LogD (pH = 7.4): 1.3830664
• Log P: 1.4437523
• 摩尔折射率: 88.0359 cm^3
• 极化性: 34.169964 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.638336
• 质子受体: 3