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

• ChemBase编号: 708192
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(N2CCN(Cc3n(ccn3)CC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CCn1ccnc1CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C14H20N6O/c1-2-19-6-5-15-12(19)11-18-7-9-20(10-8-18)13-14(21)17-4-3-16-13/h3-6H,2,7-11H2,1H3,(H,17,21)
• InChIKey: BDCZCYJYHMRCQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.462473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3470942
• LogD (pH = 7.4): -0.5650592
• Log P: -0.527358
• 摩尔折射率: 80.1233 cm^3
• 极化性: 30.235302 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.04
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4