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

• ChemBase编号: 750481
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)8-22-4-5-24-15(10-22)6-14(21-24)7-19-16(25)11-23-9-13(3)17(26)20-18(23)27/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,19,25)(H,20,26,27)
• InChIKey: MLPUCAGBQMIXPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.006163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.681085
• LogD (pH = 7.4): -0.91384846
• Log P: -0.2605798
• 摩尔折射率: 111.2158 cm^3
• 极化性: 38.188038 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: -0.74
• LOG S: -2.61
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 6