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

• ChemBase编号: 519849
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)CN(c2nc(ccn2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1ccnc(n1)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H20N4O/c1-12-8-13(2)10-15(9-12)21-7-6-20(11-16(21)22)17-18-5-4-14(3)19-17/h4-5,8-10H,6-7,11H2,1-3H3
• InChIKey: SPCNNLCMHNGYLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295192
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.585353
• LogD (pH = 7.4): 2.599422
• Log P: 2.5996046
• 摩尔折射率: 87.2796 cm^3
• 极化性: 32.397125 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: 3.18
• LOG S: -4.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2