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

• ChemBase编号: 423696
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c(nc(nc1C)N)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H20N6O3/c1-9-12(10(2)19-16(17)18-9)7-14(23)21-4-5-22-11(8-21)6-13(20-22)15(24)25-3/h6H,4-5,7-8H2,1-3H3,(H2,17,18,19)
• InChIKey: HAKYFCIZMJJORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6405266
• LogD (pH = 7.4): -0.47201744
• Log P: -0.46936968
• 摩尔折射率: 102.5527 cm^3
• 极化性: 33.823727 Å^3
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.66
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 4