4-(5-ethyl-2-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 336027
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2CC(=O)N(Cc3ccc(cc3)C)CC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N4O/c1-4-17-11-20-15(3)21-19(17)23-10-9-22(18(24)13-23)12-16-7-5-14(2)6-8-16/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: BOQNDSGMDBSDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.463968
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9604912
• LogD (pH = 7.4): 3.5427215
• Log P: 3.5591106
• 摩尔折射率: 97.116 cm^3
• 极化性: 36.086918 Å^3
• 极化表面积: 49.33 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: 3.37
• LOG S: -4.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4