3-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase编号: 825794
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(N2CCN(Cc3cnc(nc3)c3ccc(cc3)OC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C20H22N6O2/c1-28-17-4-2-16(3-5-17)18-23-12-15(13-24-18)14-25-8-10-26(11-9-25)19-20(27)22-7-6-21-19/h2-7,12-13H,8-11,14H2,1H3,(H,22,27)
• InChIKey: OZSXGBVWZOQCJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1H-pyrazin-2-one
• 别名: 3-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462598
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1706474
• LogD (pH = 7.4): 1.5536188
• Log P: 1.7073202
• 摩尔折射率: 116.7348 cm^3
• 极化性: 40.800068 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.36
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5