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

• ChemBase编号: 544956
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H18N4OS/c1-4-8-6-20-13(16-8)11-17-9-5-14(2,3)7-15-12(19)10(9)18-11/h6H,4-5,7H2,1-3H3,(H,15,19)(H,17,18)
• InChIKey: PSPSIOGXZZLGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-1,3-thiazol-2-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(4-ethyl-1,3-thiazol-2-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(4-ethyl-1,3-thiazol-2-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: 6.989331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1873047
• LogD (pH = 7.4): 1.7653556
• Log P: 2.199481
• 摩尔折射率: 98.9215 cm^3
• 极化性: 29.49131 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: 2.83
• LOG S: -3.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2