2-(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 687733
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2n(cnc2)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C18H20N4O2/c1-2-16(22-10-13-5-3-4-6-15(13)17(22)23)18(24)20-7-8-21-12-19-9-14(21)11-20/h3-6,9,12,16H,2,7-8,10-11H2,1H3
• InChIKey: LOXOHFYNHNQGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxobutan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-1-oxobutan-2-yl)-3H-isoindol-1-one
• 别名: 2-[1-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)propyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.251864
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33717766
• LogD (pH = 7.4): 0.7784862
• Log P: 0.81030035
• 摩尔折射率: 90.5751 cm^3
• 极化性: 34.05801 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.02
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3