1-methyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-one

• ChemBase编号: 848702
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(N2CC(=O)N(CC2)C)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C13H20N4O/c1-4-5-11-8-14-10(2)15-13(11)17-7-6-16(3)12(18)9-17/h8H,4-7,9H2,1-3H3
• InChIKey: DIQZTUPYVUXMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-methyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-one
• 别名: 1-methyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.545378
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1614345
• LogD (pH = 7.4): 1.7376213
• Log P: 1.753702
• 摩尔折射率: 72.0632 cm^3
• 极化性: 26.582924 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3