2-{2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 591431
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12n(cc(c3nc4c([nH]3)CC(CNC4=O)(C)C)n1)c(c(s2)C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cn2c(n1)sc(c2C)C)(C)C
• InChI: InChI=1S/C16H19N5OS/c1-8-9(2)23-15-19-11(6-21(8)15)13-18-10-5-16(3,4)7-17-14(22)12(10)20-13/h6H,5,7H2,1-4H3,(H,17,22)(H,18,20)
• InChIKey: LFUWSNNXZAKPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-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: 7.5492983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.37588
• LogD (pH = 7.4): 2.1859074
• Log P: 2.3825147
• 摩尔折射率: 111.8177 cm^3
• 极化性: 33.930508 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.14
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1