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

• ChemBase编号: 451278
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c12nc([nH]c1CCCNC2=O)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H16N4O/c1-2-9-5-6-11(16-8-9)13-17-10-4-3-7-15-14(19)12(10)18-13/h5-6,8H,2-4,7H2,1H3,(H,15,19)(H,17,18)
• InChIKey: WBNKVNQUYIZQND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8994956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7128774
• LogD (pH = 7.4): 1.6115081
• Log P: 1.7144315
• 摩尔折射率: 82.7729 cm^3
• 极化性: 27.75887 Å^3
• 极化表面积: 70.67 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: -3.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2