2,3-dioxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 648759
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NC(Cc1nccnc1)C)cc2
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)Cc1cnccn1
• InChI: InChI=1S/C16H15N5O3/c1-9(6-11-8-17-4-5-18-11)19-14(22)10-2-3-12-13(7-10)21-16(24)15(23)20-12/h2-5,7-9H,6H2,1H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: VDFPMGSLQBXURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dioxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dioxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.031808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.26990595
• LogD (pH = 7.4): -0.27085152
• Log P: -0.26988932
• 摩尔折射率: 87.8051 cm^3
• 极化性: 31.905973 Å^3
• 极化表面积: 113.08 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: 5
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.08
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 4