2-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 374128
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c2c(cc(cc2)OC)OC)n(ccn1)CCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: COc1cc(OC)ccc1c1nccn1CCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H20N4O3/c1-12-10-17(23)21-16(20-12)6-8-22-9-7-19-18(22)14-5-4-13(24-2)11-15(14)25-3/h4-5,7,9-11H,6,8H2,1-3H3,(H,20,21,23)
• InChIKey: YLFCUKGBLRLNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[2-(2,4-dimethoxyphenyl)imidazol-1-yl]ethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.24446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9579475
• LogD (pH = 7.4): 1.4014304
• Log P: 1.4192101
• 摩尔折射率: 105.2466 cm^3
• 极化性: 36.22504 Å^3
• 极化表面积: 77.74 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: 1
• Log P: 1.19
• LOG S: -2.7
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6