1-[3-(2-methyl-5-propylpyrimidin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 430338
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c1(nc(ncc1CCC)C)c1cc(C(=O)C)ccc1
• Canonical SMILES: CCCc1cnc(nc1c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C16H18N2O/c1-4-6-15-10-17-12(3)18-16(15)14-8-5-7-13(9-14)11(2)19/h5,7-10H,4,6H2,1-3H3
• InChIKey: GENMYBBATAFBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-5-propylpyrimidin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2-methyl-5-propylpyrimidin-4-yl)phenyl]ethanone
• 别名: 1-[3-(2-methyl-5-propylpyrimidin-4-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.974106
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.409525
• LogD (pH = 7.4): 3.4104753
• Log P: 3.4104872
• 摩尔折射率: 76.7569 cm^3
• 极化性: 30.478905 Å^3
• 极化表面积: 42.85 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.47
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 4