1-{2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 614081
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n(ccn1)CCN1C(=O)NCC1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCN1CCNC1=O
• InChI: InChI=1S/C15H19N5O/c1-2-12-3-4-13(18-11-12)14-16-5-7-19(14)9-10-20-8-6-17-15(20)21/h3-5,7,11H,2,6,8-10H2,1H3,(H,17,21)
• InChIKey: DPSQMNLEVWRDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]ethyl}imidazolidin-2-one
• 别名: 1-{2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.749435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1913652
• LogD (pH = 7.4): 1.193507
• Log P: 1.1935345
• 摩尔折射率: 90.0191 cm^3
• 极化性: 30.94543 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5