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

• ChemBase编号: 421313
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(CN(c3nc(nc(c3)C)c3ccccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-13-9-17(21-18(20-13)14-5-3-2-4-6-14)22-11-15-10-19-23(7-8-24)16(15)12-22/h2-6,9-10,24H,7-8,11-12H2,1H3
• InChIKey: SOQDGGHPVZHRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-methyl-2-phenylpyrimidin-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(6-methyl-2-phenylpyrimidin-4-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(6-methyl-2-phenylpyrimidin-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): 1.7487153
• LogD (pH = 7.4): 2.4163191
• Log P: 2.4374075
• 摩尔折射率: 115.7074 cm^3
• 极化性: 35.281013 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: 1.09
• LOG S: -2.48
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4