5-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 363545
• 分子式: C13H15N7O2
• 平均质量: 301.3039
• 单一同位素质量: 301.12872276
• SMILES: n1n(c2c(c1C)c(ncn2)NCCc1c(=O)[nH]c(=O)[nH]c1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H15N7O2/c1-7-9-10(16-6-17-11(9)20(2)19-7)14-4-3-8-5-15-13(22)18-12(8)21/h5-6H,3-4H2,1-2H3,(H,14,16,17)(H2,15,18,21,22)
• InChIKey: UDOMGPQGEMWVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.012927
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.741973
• LogD (pH = 7.4): -0.90800405
• Log P: -0.8707321
• 摩尔折射率: 91.5996 cm^3
• 极化性: 29.431145 Å^3
• 极化表面积: 113.83 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: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -2.92
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 4