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

• ChemBase编号: 692091
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12c(CN(c3nc(ncc3CCC)C)C2)cnn1CCO
• Canonical SMILES: CCCc1cnc(nc1N1Cc2c(C1)cnn2CCO)C
• InChI: InChI=1S/C15H21N5O/c1-3-4-12-7-16-11(2)18-15(12)19-9-13-8-17-20(5-6-21)14(13)10-19/h7-8,21H,3-6,9-10H2,1-2H3
• InChIKey: JQIIQHWEYMYOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methyl-5-propylpyrimidin-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2-methyl-5-propylpyrimidin-4-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(2-methyl-5-propylpyrimidin-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): 1.1494566
• LogD (pH = 7.4): 1.7176721
• Log P: 1.7336253
• 摩尔折射率: 94.5724 cm^3
• 极化性: 30.470655 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.8
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5