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

• ChemBase编号: 598404
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12c([nH]c(n1)CCN1CCN(CC1)CC)CC(CNC2=O)(C)C
• Canonical SMILES: CCN1CCN(CC1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H29N5O/c1-4-21-7-9-22(10-8-21)6-5-14-19-13-11-17(2,3)12-18-16(23)15(13)20-14/h4-12H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: KRVIMYQYGBQKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[2-(4-ethylpiperazin-1-yl)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: 9.823106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1798437
• LogD (pH = 7.4): -0.43755743
• Log P: 0.5849877
• 摩尔折射率: 92.7955 cm^3
• 极化性: 35.440918 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.1
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4