methyl 5-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 831390
• 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)CCc1c(nc(nc1C)O)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C17H21N5O4/c1-10-13(11(2)19-17(25)18-10)4-5-15(23)21-6-7-22-12(9-21)8-14(20-22)16(24)26-3/h8H,4-7,9H2,1-3H3,(H,18,19,25)
• InChIKey: LXOBKABCILJUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5005526
• LogD (pH = 7.4): 0.50055903
• Log P: 0.5005596
• 摩尔折射率: 104.4342 cm^3
• 极化性: 35.152298 Å^3
• 极化表面积: 110.44 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: 7
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.18
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5