2-[5-(2-ethylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 754595
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)CC)CC(=O)N1CCNCC1
• Canonical SMILES: CCc1ncc(cn1)c1n(cnc1c1ccccc1)CC(=O)N1CCNCC1
• InChI: InChI=1S/C21H24N6O/c1-2-18-23-12-17(13-24-18)21-20(16-6-4-3-5-7-16)25-15-27(21)14-19(28)26-10-8-22-9-11-26/h3-7,12-13,15,22H,2,8-11,14H2,1H3
• InChIKey: NSCKWZLYCFRXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-ethylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[5-(2-ethylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-(piperazin-1-yl)ethanone
• 别名: 2-ethyl-5-[1-(2-oxo-2-piperazin-1-ylethyl)-4-phenyl-1H-imidazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9649922
• LogD (pH = 7.4): 0.8900549
• Log P: 1.4529659
• 摩尔折射率: 108.0586 cm^3
• 极化性: 43.948826 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.39
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5