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

• ChemBase编号: 560990
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCc1nc(nc(c1)O)C)c(nn2C)C
• Canonical SMILES: Oc1cc(CCNc2nc(nc3c2c(C)nn3C)c2ccccn2)nc(n1)C
• InChI: InChI=1S/C19H20N8O/c1-11-16-18(21-9-7-13-10-15(28)23-12(2)22-13)24-17(14-6-4-5-8-20-14)25-19(16)27(3)26-11/h4-6,8,10H,7,9H2,1-3H3,(H,21,24,25)(H,22,23,28)
• InChIKey: DUWCUDBIEKMIIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.700755
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.7359946
• LogD (pH = 7.4): 2.73617
• Log P: 2.7361746
• 摩尔折射率: 128.2599 cm^3
• 极化性: 40.02509 Å^3
• 极化表面积: 114.53 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: 7
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.91
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 5