2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}butanamide

• ChemBase编号: 668355
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nc2n(c1)cccc2)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)NCc1nc3n(c1)cccc3)CC)cccc2
• InChI: InChI=1S/C21H23N5O/c1-3-17(26-18-10-6-5-9-16(18)24-19(26)4-2)21(27)22-13-15-14-25-12-8-7-11-20(25)23-15/h5-12,14,17H,3-4,13H2,1-2H3,(H,22,27)
• InChIKey: OHEMYVBMQNGXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.586368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8090154
• LogD (pH = 7.4): 2.856284
• Log P: 2.8850327
• 摩尔折射率: 104.723 cm^3
• 极化性: 41.223724 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.75
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6