N-(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-methyl-1-oxobutan-2-yl)acetamide

• ChemBase编号: 630300
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1(C(=O)C(NC(=O)C)C(C)C)Cc2n(cnc2)CC1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCn2c(C1)cnc2)C(C)C
• InChI: InChI=1S/C13H20N4O2/c1-9(2)12(15-10(3)18)13(19)16-4-5-17-8-14-6-11(17)7-16/h6,8-9,12H,4-5,7H2,1-3H3,(H,15,18)
• InChIKey: HPRQBPWECBPZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• IUPAC传统名: N-(1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• 别名: N-[1-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-2-methylpropyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.654115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1269274
• LogD (pH = 7.4): -0.68562126
• Log P: -0.65380466
• 摩尔折射率: 70.9249 cm^3
• 极化性: 27.278227 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3