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

• ChemBase编号: 606015
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c12c([nH]c(n1)CCN(CC)CC)CC(CNC2=O)(C)C
• Canonical SMILES: CCN(CCc1nc2c([nH]1)CC(CNC2=O)(C)C)CC
• InChI: InChI=1S/C15H26N4O/c1-5-19(6-2)8-7-12-17-11-9-15(3,4)10-16-14(20)13(11)18-12/h5-10H2,1-4H3,(H,16,20)(H,17,18)
• InChIKey: KYSGPFWEXFRLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.830771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.015804
• LogD (pH = 7.4): -0.51901555
• Log P: 0.915646
• 摩尔折射率: 81.494 cm^3
• 极化性: 30.95888 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5