4-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 530643
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(cc(n1)C)C)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H26N4O/c1-11(2)9-20-7-6-19(14(5)16(20)21)10-15-17-12(3)8-13(4)18-15/h8,11,14H,6-7,9-10H2,1-5H3
• InChIKey: QTBUGVBJZASIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6072876
• LogD (pH = 7.4): 1.6246207
• Log P: 1.6248462
• 摩尔折射率: 83.928 cm^3
• 极化性: 32.48475 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.38
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4