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

• ChemBase编号: 713023
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H30N6O2/c1-5-18-22-14(4)17(20(28)23-18)9-19(27)21-10-15-8-16-12-25(11-13(2)3)6-7-26(16)24-15/h8,13H,5-7,9-12H2,1-4H3,(H,21,27)(H,22,23,28)
• InChIKey: JYVWXBBWFNMYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-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: 9.218575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.008402
• LogD (pH = 7.4): -0.24609646
• Log P: 0.26682356
• 摩尔折射率: 120.3273 cm^3
• 极化性: 41.343678 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.36
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7