N-{imidazo[1,2-a]pyridin-2-ylmethyl}-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 544101
• 分子式: C27H26N6O3
• 平均质量: 482.53374
• 单一同位素质量: 482.20663872
• SMILES: n1c2n(cc1CNC(=O)c1cc3ncn(c3c(NC(=O)COC)c1)CCc1ccccc1)cccc2
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C27H26N6O3/c1-36-17-25(34)31-23-14-20(27(35)28-15-21-16-32-11-6-5-9-24(32)30-21)13-22-26(23)33(18-29-22)12-10-19-7-3-2-4-8-19/h2-9,11,13-14,16,18H,10,12,15,17H2,1H3,(H,28,35)(H,31,34)
• InChIKey: ROLYPDBHYQJHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6062732
• LogD (pH = 7.4): 2.2111309
• Log P: 2.226468
• 摩尔折射率: 138.4931 cm^3
• 极化性: 52.404537 Å^3
• 极化表面积: 102.55 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: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -6.08
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 8