2-(2-ethyl-1H-imidazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 433512
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(ncc1)CC)CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCc1nccn1CC(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-17-20-9-10-24(17)13-18(25)23-11-15-5-4-8-21-19(15)26-16-7-6-14(2)22-12-16/h4-10,12H,3,11,13H2,1-2H3,(H,23,25)
• InChIKey: UCUIIYXNXRTWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.486011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19257036
• LogD (pH = 7.4): 1.134685
• Log P: 1.3120123
• 摩尔折射率: 97.2252 cm^3
• 极化性: 37.376007 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.39
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7