1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol

• ChemBase编号: 727037
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(CC1)O)CC
• Canonical SMILES: CCc1cc(N2CCC(C2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H20N4O/c1-4-11-7-13(17-6-5-12(19)8-17)18-14(15-11)9(2)10(3)16-18/h7,12,19H,4-6,8H2,1-3H3
• InChIKey: VRGDXPAOERVURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• 别名: 1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.830262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5847903
• LogD (pH = 7.4): 1.5851009
• Log P: 1.585105
• 摩尔折射率: 85.1655 cm^3
• 极化性: 27.912031 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.11
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2