4-(2-ethylpyrimidine-5-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 492414
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)c2cnc(nc2)CC)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C16H24N4O2/c1-5-14-17-8-13(9-18-14)16(22)20-7-6-19(10-11(2)3)15(21)12(20)4/h8-9,11-12H,5-7,10H2,1-4H3
• InChIKey: FOXXQMDTEMKRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2-ethylpyrimidin-5-yl)carbonyl]-1-isobutyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.625872
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2308313
• LogD (pH = 7.4): 1.2308432
• Log P: 1.2308433
• 摩尔折射率: 84.8147 cm^3
• 极化性: 32.058903 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.17
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4