methyl 5-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 787092
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(=O)[nH]c(c1)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C17H21N5O4/c1-10(2)6-11-7-13(19-17(25)18-11)15(23)21-4-5-22-12(9-21)8-14(20-22)16(24)26-3/h7-8,10H,4-6,9H2,1-3H3,(H,18,19,25)
• InChIKey: ADGWCWPFBPZKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.627781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7559629
• LogD (pH = 7.4): 0.753722
• Log P: 0.7559918
• 摩尔折射率: 105.5363 cm^3
• 极化性: 35.220486 Å^3
• 极化表面积: 105.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.36
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 5