2-(2-hydroxyethyl)-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 672379
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c12c([nH]n(c1=O)CCO)CN(c1c3c(nc(n1)C)ccs3)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C15H17N5O2S/c1-9-16-11-3-7-23-13(11)14(17-9)19-4-2-10-12(8-19)18-20(5-6-21)15(10)22/h3,7,18,21H,2,4-6,8H2,1H3
• InChIKey: KDCQKSRLMGSZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1240156
• LogD (pH = 7.4): 1.1830279
• Log P: 1.1838348
• 摩尔折射率: 99.6145 cm^3
• 极化性: 33.646214 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -3.16
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3