4-(2,6-dimethylpyrimidine-4-carbonyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 632129
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CN(C(=O)c2nc(nc(c2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C18H20N4O2/c1-12-6-4-5-7-16(12)22-9-8-21(11-17(22)23)18(24)15-10-13(2)19-14(3)20-15/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: YZAABBNGLBMBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.288421
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5726075
• LogD (pH = 7.4): 1.5727063
• Log P: 1.5727077
• 摩尔折射率: 90.988 cm^3
• 极化性: 34.11381 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.37
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2