4-ethyl-3-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)piperazin-2-one

• ChemBase编号: 792018
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CC1C(=O)NCCN1CC)C2
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-24-11-9-21-20(27)17(24)12-18(26)25-10-8-15-16(13-25)23-19(22-15)14-6-4-3-5-7-14/h3-7,17H,2,8-13H2,1H3,(H,21,27)(H,22,23)
• InChIKey: RVTQYNPFVJSSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-ethyl-3-(2-oxo-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)piperazin-2-one
• 别名: 4-ethyl-3-[2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 11.738372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0797378
• LogD (pH = 7.4): 0.20620562
• Log P: 0.2809645
• 摩尔折射率: 113.1604 cm^3
• 极化性: 40.145313 Å^3
• 极化表面积: 81.33 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: 0.16
• LOG S: -3.33
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4