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

• ChemBase编号: 618117
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CN1C(=O)NC(C1=O)(C)C)C
• InChI: InChI=1S/C18H28N6O3/c1-12(2)9-22-5-6-24-14(10-22)7-13(21-24)8-19-15(25)11-23-16(26)18(3,4)20-17(23)27/h7,12H,5-6,8-11H2,1-4H3,(H,19,25)(H,20,27)
• InChIKey: YZGDVOMBQIVLII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.029496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6700406
• LogD (pH = 7.4): -0.90185356
• Log P: -0.16231632
• 摩尔折射率: 111.1427 cm^3
• 极化性: 38.43551 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.78
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6