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

• ChemBase编号: 754409
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12nc(c3c(nc(s3)C)CC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CCc1nc(sc1c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C15H20N4OS/c1-5-9-12(21-8(2)17-9)13-18-10-6-15(3,4)7-16-14(20)11(10)19-13/h5-7H2,1-4H3,(H,16,20)(H,18,19)
• InChIKey: ZWFIGQLSHXZROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(4-ethyl-2-methyl-1,3-thiazol-5-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: 7.9134946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9397177
• LogD (pH = 7.4): 1.8415891
• Log P: 1.9417069
• 摩尔折射率: 93.1809 cm^3
• 极化性: 31.89602 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2