N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 663420
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12n(c(cn1)CC(=O)NCc1cc3c(c([nH]c3cc1)CC)C)cccc2C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C22H24N4O/c1-4-19-15(3)18-10-16(7-8-20(18)25-19)12-23-21(27)11-17-13-24-22-14(2)6-5-9-26(17)22/h5-10,13,25H,4,11-12H2,1-3H3,(H,23,27)
• InChIKey: OBEGDRGUMOGANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.658116
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5118864
• LogD (pH = 7.4): 3.2548888
• Log P: 3.3061938
• 摩尔折射率: 109.2956 cm^3
• 极化性: 41.96826 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -5.78
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5