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

• ChemBase编号: 694752
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12c(CN(c3nc(nc(c3)C)CCC)C2)cnn1CCO
• Canonical SMILES: CCCc1nc(C)cc(n1)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C15H21N5O/c1-3-4-14-17-11(2)7-15(18-14)19-9-12-8-16-20(5-6-21)13(12)10-19/h7-8,21H,3-6,9-10H2,1-2H3
• InChIKey: LUSHYSPCHUTILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-methyl-2-propylpyrimidin-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-propylpyrimidin-4-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(6-methyl-2-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): 0.45440206
• LogD (pH = 7.4): 1.5820023
• Log P: 1.663277
• 摩尔折射率: 94.1486 cm^3
• 极化性: 30.469429 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