1-ethyl-4-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

• ChemBase编号: 345959
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(cnc1c1ccccc1)C1CC(=O)N(C1)CC)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1n(cnc1c1ccccc1)C1CN(C(=O)C1)CC
• InChI: InChI=1S/C21H23N5O/c1-3-18-22-11-10-17(24-18)21-20(15-8-6-5-7-9-15)23-14-26(21)16-12-19(27)25(4-2)13-16/h5-11,14,16H,3-4,12-13H2,1-2H3
• InChIKey: JLNPKTVVRFXXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[5-(2-ethylpyrimidin-4-yl)-4-phenylimidazol-1-yl]pyrrolidin-2-one
• 别名: 1-ethyl-4-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7840512
• LogD (pH = 7.4): 2.8475618
• Log P: 2.848442
• 摩尔折射率: 104.0804 cm^3
• 极化性: 42.430325 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5