2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 424054
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)cc(=O)cc(o1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1oc(C)cc(=O)c1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-10-18-13(3)16(19-11)20-4-6-21(7-5-20)17(23)15-9-14(22)8-12(2)24-15/h8-10H,4-7H2,1-3H3
• InChIKey: SAIQNNFFPSDAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.9
• 极化表面积: 79.54 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22081631
• LogD (pH = 7.4): 0.22137398
• Log P: 0.22138108
• 摩尔折射率: 92.4068 cm^3
• 极化性: 33.53696 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2