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

• ChemBase编号: 765926
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12nc(c3c(nc(cc3C)C)OC)[nH]c1CCCNC2=O
• Canonical SMILES: COc1nc(C)cc(c1c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C15H18N4O2/c1-8-7-9(2)17-15(21-3)11(8)13-18-10-5-4-6-16-14(20)12(10)19-13/h7H,4-6H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: DOEZNUAFBGBUGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.34997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4421544
• LogD (pH = 7.4): 1.4118031
• Log P: 1.452169
• 摩尔折射率: 89.9121 cm^3
• 极化性: 30.212637 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: 1.47
• LOG S: -3.89
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 2