5-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 864210
• 分子式: C12H13N7O2
• 平均质量: 287.27732
• 单一同位素质量: 287.11307269
• SMILES: c12c(c(nc(n1)C)NCc1c(=O)[nH]c(=O)[nH]c1)cnn2C
• Canonical SMILES: Cc1nc(NCc2c[nH]c(=O)[nH]c2=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H13N7O2/c1-6-16-9(8-5-15-19(2)10(8)17-6)13-3-7-4-14-12(21)18-11(7)20/h4-5H,3H2,1-2H3,(H,13,16,17)(H2,14,18,20,21)
• InChIKey: KTGJXHSYNDZDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.670187
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6523877
• LogD (pH = 7.4): -0.4569294
• Log P: -0.45141566
• 摩尔折射率: 86.8775 cm^3
• 极化性: 27.605303 Å^3
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.4
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 3