7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 846364
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(N2CCN(Cc3cc4oc(=O)cc(c4cc3)C)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-10-20(26)27-19-11-17(4-5-18(14)19)13-24-6-8-25(9-7-24)21-16(3)22-12-15(2)23-21/h4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: DKPJJSZFVKUFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6215677
• LogD (pH = 7.4): 2.0222032
• Log P: 2.1842437
• 摩尔折射率: 106.1046 cm^3
• 极化性: 40.01103 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.35
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3