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

• ChemBase编号: 634047
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C17H21N5O2/c1-11-8-14(9-15(23)19-11)17(24)22-6-4-21(5-7-22)16-13(3)18-10-12(2)20-16/h8-10H,4-7H2,1-3H3,(H,19,23)
• InChIKey: KBBIUZWVWPQRRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.546076
• LogD (pH = 7.4): -0.5456206
• Log P: -0.5455092
• 摩尔折射率: 93.2105 cm^3
• 极化性: 33.966816 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.26
• LOG S: -2.67
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2