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

• ChemBase编号: 428557
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c12nc([nH]c1CCCNC2=O)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H25N5O/c1-2-19-8-10-20(11-9-19)7-5-13-17-12-4-3-6-16-15(21)14(12)18-13/h2-11H2,1H3,(H,16,21)(H,17,18)
• InChIKey: PCPGUKDOQCKCAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.83486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9229603
• LogD (pH = 7.4): -1.1806362
• Log P: -0.15703063
• 摩尔折射率: 83.9258 cm^3
• 极化性: 31.761898 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: -0.74
• LOG S: -2.0
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4