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

• ChemBase编号: 416259
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(ccn1)CCN1C(=O)NCC1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN1CCn1ccnc1c1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C19H20N6O/c1-14-4-2-3-5-16(14)17-22-12-15(13-23-17)18-20-6-8-24(18)10-11-25-9-7-21-19(25)26/h2-6,8,12-13H,7,9-11H2,1H3,(H,21,26)
• InChIKey: CEXORDHNVSDXQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.696772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7425896
• LogD (pH = 7.4): 2.1255548
• Log P: 2.1343863
• 摩尔折射率: 120.0224 cm^3
• 极化性: 38.488358 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.22
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5