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

• ChemBase编号: 757205
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12nc(c3n(cnc3)CC(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CC(Cn1cncc1c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C16H23N5O/c1-10(2)7-21-9-17-6-12(21)14-19-11-5-16(3,4)8-18-15(22)13(11)20-14/h6,9-10H,5,7-8H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: LLBVWKCQAVBVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[1-(2-methylpropyl)-1H-imidazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[3-(2-methylpropyl)imidazol-4-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-isobutyl-1H-imidazol-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: 8.266745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3498052
• LogD (pH = 7.4): 1.5475874
• Log P: 1.6007476
• 摩尔折射率: 96.0025 cm^3
• 极化性: 32.830498 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.56
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3