4-(2-ethyl-6-methylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 629077
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2CC(=O)N(Cc3cc(ccc3)C)CC2)nc(nc(c1)C)CC
• Canonical SMILES: CCc1nc(C)cc(n1)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-4-17-20-15(3)11-18(21-17)22-8-9-23(19(24)13-22)12-16-7-5-6-14(2)10-16/h5-7,10-11H,4,8-9,12-13H2,1-3H3
• InChIKey: UITNBWSITAGFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-6-methylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-ethyl-6-methylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2-ethyl-6-methylpyrimidin-4-yl)-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.464317
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.233874
• LogD (pH = 7.4): 3.4007328
• Log P: 3.4887624
• 摩尔折射率: 96.6922 cm^3
• 极化性: 36.085644 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