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

• ChemBase编号: 672548
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c([nH]c(n1)CCN1CCC(CC1)C)CC(CNC2=O)(C)C
• Canonical SMILES: CC1CCN(CC1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H28N4O/c1-12-4-7-21(8-5-12)9-6-14-19-13-10-17(2,3)11-18-16(22)15(13)20-14/h12H,4-11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: IUMAJETVTJPGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.825892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4548329
• LogD (pH = 7.4): 0.1829956
• Log P: 1.4104385
• 摩尔折射率: 88.6874 cm^3
• 极化性: 33.91308 Å^3
• 极化表面积: 61.02 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: 2.26
• LOG S: -3.35
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3