5-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 713121
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(c2c(cc(cc2)OC)OC)n(ccn1)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: COc1cc(OC)ccc1c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O4/c1-24-12-3-4-13(14(9-12)25-2)15-18-6-8-21(15)7-5-11-10-19-17(23)20-16(11)22/h3-4,6,8-10H,5,7H2,1-2H3,(H2,19,20,22,23)
• InChIKey: PREITMAXIWRINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(2,4-dimethoxyphenyl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39308336
• LogD (pH = 7.4): 0.841226
• Log P: 0.8546062
• 摩尔折射率: 100.5323 cm^3
• 极化性: 34.89524 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.6
• 极化表面积: 102.0 Å^2
• 可自由旋转的化学键: 6