2-(2-methoxy-4,6-dimethylpyridin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 586252
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12nc(c3c(nc(cc3C)C)OC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COc1nc(C)cc(c1c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C17H22N4O2/c1-9-6-10(2)19-16(23-5)12(9)14-20-11-7-17(3,4)8-18-15(22)13(11)21-14/h6H,7-8H2,1-5H3,(H,18,22)(H,20,21)
• InChIKey: XOISIMBUWFQTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4,6-dimethylpyridin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2-methoxy-4,6-dimethylpyridin-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-methoxy-4,6-dimethylpyridin-3-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.338146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1851177
• LogD (pH = 7.4): 2.153732
• Log P: 2.1951427
• 摩尔折射率: 98.7818 cm^3
• 极化性: 33.889275 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.63
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 2