N-{[5-(3-methylpyrazin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 374811
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12n(nc(c1)CNC(=O)C)CCN(c1nccnc1C)C2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)c1nccnc1C
• InChI: InChI=1S/C14H18N6O/c1-10-14(16-4-3-15-10)19-5-6-20-13(9-19)7-12(18-20)8-17-11(2)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,21)
• InChIKey: ZPAPMEJRGPROLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methylpyrazin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(3-methylpyrazin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: N-{[5-(3-methylpyrazin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.832034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7015254
• LogD (pH = 7.4): -0.70133364
• Log P: -0.7013312
• 摩尔折射率: 89.8973 cm^3
• 极化性: 29.319477 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3