6-[2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 777717
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c12c(c(nc(n1)C)NCCc1nc(nc(c1)O)C)cnn2C
• Canonical SMILES: Cc1nc(NCCc2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H17N7O/c1-8-17-10(6-12(22)18-8)4-5-15-13-11-7-16-21(3)14(11)20-9(2)19-13/h6-7H,4-5H2,1-3H3,(H,15,19,20)(H,17,18,22)
• InChIKey: MCTXNFGMWWQVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[2-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-2-methylpyrimidin-4-ol
• 别名: 6-{2-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.700756
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5384023
• LogD (pH = 7.4): 1.5387545
• Log P: 1.538761
• 摩尔折射率: 95.4106 cm^3
• 极化性: 30.664267 Å^3
• 极化表面积: 101.64 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: 2
• Log P: -0.66
• LOG S: -2.13
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 4