methyl 2-[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]-2-(3-methylphenyl)acetate

• ChemBase编号: 784544
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)C(c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C(n1ccnc1c1ccnc(n1)CC)c1cccc(c1)C
• InChI: InChI=1S/C19H20N4O2/c1-4-16-20-9-8-15(22-16)18-21-10-11-23(18)17(19(24)25-3)14-7-5-6-13(2)12-14/h5-12,17H,4H2,1-3H3
• InChIKey: TURVIVOCVLSXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-[2-(2-ethylpyrimidin-4-yl)imidazol-1-yl]-2-(3-methylphenyl)acetate
• 别名: methyl [2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl](3-methylphenyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.730768
• LogD (pH = 7.4): 3.7322135
• Log P: 3.732232
• 摩尔折射率: 104.8075 cm^3
• 极化性: 36.87634 Å^3
• 极化表面积: 69.9 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: 0
• Log P: 3.44
• LOG S: -4.59
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 6