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

• ChemBase编号: 570924
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12c(CN(c3cc(N4CCOCC4)ncn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H20N6O2/c22-4-1-21-13-10-20(9-12(13)8-18-21)15-7-14(16-11-17-15)19-2-5-23-6-3-19/h7-8,11,22H,1-6,9-10H2
• InChIKey: NXROZDDRAJGKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-(morpholin-4-yl)pyrimidin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[6-(morpholin-4-yl)pyrimidin-4-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-(6-morpholin-4-ylpyrimidin-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8437655
• LogD (pH = 7.4): 0.27986783
• Log P: 0.36969736
• 摩尔折射率: 99.5214 cm^3
• 极化性: 31.773655 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.82
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4