1-(3,5-dimethylphenyl)-4-(trimethylpyrimidin-4-yl)piperazin-2-one

• ChemBase编号: 782052
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2CC(=O)N(c3cc(cc(c3)C)C)CC2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C19H24N4O/c1-12-8-13(2)10-17(9-12)23-7-6-22(11-18(23)24)19-14(3)15(4)20-16(5)21-19/h8-10H,6-7,11H2,1-5H3
• InChIKey: FWQQOYVZXBXTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(trimethylpyrimidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(trimethylpyrimidin-4-yl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.343132
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5625827
• LogD (pH = 7.4): 3.687352
• Log P: 3.7651412
• 摩尔折射率: 97.3127 cm^3
• 极化性: 35.92233 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2