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

• ChemBase编号: 480016
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12nc([nH]c1CCCNC2=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H19N5O/c1-2-12-15-7-9-19(12)8-5-11-17-10-4-3-6-16-14(20)13(10)18-11/h7,9H,2-6,8H2,1H3,(H,16,20)(H,17,18)
• InChIKey: YOIYBRITHWCZLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.834248
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47630617
• LogD (pH = 7.4): 0.3289334
• Log P: 0.52695227
• 摩尔折射率: 76.1161 cm^3
• 极化性: 28.343174 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.74
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4