1-(3-{1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 607724
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(c(c(cc2C)C)C(=O)C)C)n(ccn1)CCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCn1ccnc1c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H22N4O2/c1-12-9-13(2)19(14(3)18(12)15(4)25)20-21-6-8-24(20)7-5-16-10-17(26)23-11-22-16/h6,8-11H,5,7H2,1-4H3,(H,22,23,26)
• InChIKey: ZPNPBZCIOZAXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(6-hydroxypyrimidin-4-yl)ethyl]imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone
• 别名: 1-(3-{1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.019935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.999372
• LogD (pH = 7.4): 3.5885313
• Log P: 3.6114733
• 摩尔折射率: 112.286 cm^3
• 极化性: 38.367813 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5