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

• ChemBase编号: 527639
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12nc(nc(c1cnn2C)NCCc1c(=O)[nH]c(=O)[nH]c1)C(C)C
• Canonical SMILES: CC(c1nc(NCCc2c[nH]c(=O)[nH]c2=O)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C15H19N7O2/c1-8(2)11-19-12(10-7-18-22(3)13(10)20-11)16-5-4-9-6-17-15(24)21-14(9)23/h6-8H,4-5H2,1-3H3,(H,16,19,20)(H2,17,21,23,24)
• InChIKey: VPVHEYMTHIPZCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012746
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0083544
• LogD (pH = 7.4): 1.0074645
• Log P: 1.0085154
• 摩尔折射率: 100.8339 cm^3
• 极化性: 33.091084 Å^3
• 极化表面积: 113.83 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: 5
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.23
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 5