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

• ChemBase编号: 543464
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c([nH]c(n1)CC1CCN(CC1)C)CC(CNC2=O)(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H26N4O/c1-16(2)9-12-14(15(21)17-10-16)19-13(18-12)8-11-4-6-20(3)7-5-11/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: AZTLFXDLYYWRJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.922162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1368177
• LogD (pH = 7.4): -0.5713213
• Log P: 0.74592584
• 摩尔折射率: 84.1698 cm^3
• 极化性: 32.0732 Å^3
• 极化表面积: 61.02 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: 1.75
• LOG S: -2.82
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2