2-[5-(5-ethyl-2-methylpyrimidin-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 368763
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12c(CN(c3nc(ncc3CC)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)ncc1CC
• InChI: InChI=1S/C14H19N5O/c1-3-11-6-15-10(2)17-14(11)18-8-12-7-16-19(4-5-20)13(12)9-18/h6-7,20H,3-5,8-9H2,1-2H3
• InChIKey: YQGJYFWIDJFUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-ethyl-2-methylpyrimidin-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-ethyl-2-methylpyrimidin-4-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(5-ethyl-2-methylpyrimidin-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): 0.7222535
• LogD (pH = 7.4): 1.2971168
• Log P: 1.3133861
• 摩尔折射率: 89.9714 cm^3
• 极化性: 28.634491 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.56
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4