3-{4-[(3-methylquinoxalin-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 381588
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(N2CCN(Cc3nc4c(nc3C)cccc4)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C18H20N6O/c1-13-16(22-15-5-3-2-4-14(15)21-13)12-23-8-10-24(11-9-23)17-18(25)20-7-6-19-17/h2-7H,8-12H2,1H3,(H,20,25)
• InChIKey: UVVWNJJTOLZAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-methylquinoxalin-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(3-methylquinoxalin-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(3-methylquinoxalin-2-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.4625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6689575
• LogD (pH = 7.4): 0.4099288
• Log P: 0.47613618
• 摩尔折射率: 93.6579 cm^3
• 极化性: 37.28872 Å^3
• 极化表面积: 73.72 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: 1
• Log P: -0.25
• LOG S: -2.75
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3