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

• ChemBase编号: 451338
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c12c(CN(c3nc(nc(c3)N)N(CC)CC)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(N)nc(n1)N(CC)CC
• InChI: InChI=1S/C15H23N7O/c1-3-20(4-2)15-18-13(16)7-14(19-15)21-9-11-8-17-22(5-6-23)12(11)10-21/h7-8,23H,3-6,9-10H2,1-2H3,(H2,16,18,19)
• InChIKey: SRKZECKUOJIJCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.008028084
• LogD (pH = 7.4): 1.0735514
• Log P: 1.1516738
• 摩尔折射率: 104.5905 cm^3
• 极化性: 32.92082 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.394797

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.65
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6