N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 753570
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(cc(n1)CNC(=O)c1cc3nccnc3cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)12-25-7-8-26-17(13-25)10-16(24-26)11-23-20(27)15-3-4-18-19(9-15)22-6-5-21-18/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,23,27)
• InChIKey: LYDYLXXHKAHCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.599026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9663639
• LogD (pH = 7.4): 0.8019483
• Log P: 1.5413759
• 摩尔折射率: 114.6147 cm^3
• 极化性: 40.736042 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5