7-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 329166
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(N2CCN(C(=O)c3cc4NC(=O)CNc4cc3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H22N6O2/c1-12-10-20-13(2)18(22-12)24-5-7-25(8-6-24)19(27)14-3-4-15-16(9-14)23-17(26)11-21-15/h3-4,9-10,21H,5-8,11H2,1-2H3,(H,23,26)
• InChIKey: ILROTROAOUMVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.866839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15741614
• LogD (pH = 7.4): -0.15685996
• Log P: -0.15685144
• 摩尔折射率: 105.1588 cm^3
• 极化性: 37.59732 Å^3
• 极化表面积: 90.46 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: 2
• Log P: -0.06
• LOG S: -3.13
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 2