2-(5-{thieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 471551
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c12c(CN(c3c4c(ncn3)scc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C13H13N5OS/c19-3-2-18-11-7-17(6-9(11)5-16-18)12-10-1-4-20-13(10)15-8-14-12/h1,4-5,8,19H,2-3,6-7H2
• InChIKey: BUIAFRDOWFRVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{thieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{thieno[2,3-d]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-(5-thieno[2,3-d]pyrimidin-4-yl-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1196625
• LogD (pH = 7.4): 1.129062
• Log P: 1.1291833
• 摩尔折射率: 88.9975 cm^3
• 极化性: 28.8013 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 0.02
• LOG S: -2.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3