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

• ChemBase编号: 500099
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(N2CCN(Cc3nc(ccc3)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Cc1cccc(n1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C15H19N5O/c1-12-3-2-4-13(18-12)11-19-7-9-20(10-8-19)14-15(21)17-6-5-16-14/h2-6H,7-11H2,1H3,(H,17,21)
• InChIKey: CTURXABNKAWMHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.134152
• LogD (pH = 7.4): -0.122598626
• Log P: -0.067368805
• 摩尔折射率: 80.1086 cm^3
• 极化性: 30.668533 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.462488

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -0.59
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3