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

• ChemBase编号: 619407
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12n(c(CC(=O)N(CCc3nc4c([nH]3)ccc(c4)C)CC)cn1)cccc2C
• Canonical SMILES: CCN(C(=O)Cc1cnc2n1cccc2C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H25N5O/c1-4-26(11-9-20-24-18-8-7-15(2)12-19(18)25-20)21(28)13-17-14-23-22-16(3)6-5-10-27(17)22/h5-8,10,12,14H,4,9,11,13H2,1-3H3,(H,24,25)
• InChIKey: DMZDCWJRLZOTMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4279864
• LogD (pH = 7.4): 2.6008074
• Log P: 2.6622696
• 摩尔折射率: 111.1176 cm^3
• 极化性: 42.990482 Å^3
• 极化表面积: 66.29 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: 2.85
• LOG S: -5.48
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6