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

• ChemBase编号: 474083
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(c2c(nc(s2)C)CC)nc2c([nH]1)CCCNC2=O
• Canonical SMILES: CCc1nc(sc1c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C13H16N4OS/c1-3-8-11(19-7(2)15-8)12-16-9-5-4-6-14-13(18)10(9)17-12/h3-6H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: GUURGVNPOUDVAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9253135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1967814
• LogD (pH = 7.4): 1.1009374
• Log P: 1.1987332
• 摩尔折射率: 84.3112 cm^3
• 极化性: 28.225998 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: 2.0
• LOG S: -2.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2