3-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase编号: 679572
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c(c(ncn1)C)C)N1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C14H18N6O/c1-10-11(2)17-9-18-12(10)19-5-7-20(8-6-19)13-14(21)16-4-3-15-13/h3-4,9H,5-8H2,1-2H3,(H,16,21)
• InChIKey: RHMDJKJYHHBIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-1H-pyrazin-2-one
• 别名: 3-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04010944
• LogD (pH = 7.4): 0.4091211
• Log P: 0.41984737
• 摩尔折射率: 80.6926 cm^3
• 极化性: 29.342117 Å^3
• 极化表面积: 73.72 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: -0.85
• LOG S: -2.57
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2