1-[2-(2-methyl-6-propylpyrimidin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 611122
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c1(nc(nc(c1)CCC)C)c1c(C(=O)C)cccc1
• Canonical SMILES: CCCc1nc(C)nc(c1)c1ccccc1C(=O)C
• InChI: InChI=1S/C16H18N2O/c1-4-7-13-10-16(18-12(3)17-13)15-9-6-5-8-14(15)11(2)19/h5-6,8-10H,4,7H2,1-3H3
• InChIKey: WNZKXTVZGNPPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-6-propylpyrimidin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(2-methyl-6-propylpyrimidin-4-yl)phenyl]ethanone
• 别名: 1-[2-(2-methyl-6-propylpyrimidin-4-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.719206
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3376572
• LogD (pH = 7.4): 3.3401077
• Log P: 3.340139
• 摩尔折射率: 76.3331 cm^3
• 极化性: 30.482918 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: 2.53
• LOG S: -3.22
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 4