3-{4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 478134
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(N2CCN(c3c(=O)[nH]ccn3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H20N6O2/c1-13-12-16(23-17(22-13)14-4-2-3-5-15(14)26)24-8-10-25(11-9-24)18-19(27)21-7-6-20-18/h2-7,12,26H,8-11H2,1H3,(H,21,27)
• InChIKey: GYKCKUVJGBVAQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.345297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.422161
• LogD (pH = 7.4): 2.3560772
• Log P: 2.5700262
• 摩尔折射率: 113.0434 cm^3
• 极化性: 38.434002 Å^3
• 极化表面积: 93.95 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: 2
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3