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

• ChemBase编号: 575338
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1c(cc(nc1)C)C
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cnc(cc1C)C
• InChI: InChI=1S/C21H22N4O2/c1-12-8-13(2)22-11-16(12)20-24-17-9-14(10-23-21(26)19(17)25-20)15-6-4-5-7-18(15)27-3/h4-8,11,14H,9-10H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: DAZOELUDMYYEJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.230752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9470277
• LogD (pH = 7.4): 2.3420677
• Log P: 2.3564882
• 摩尔折射率: 114.1652 cm^3
• 极化性: 39.7073 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3