1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 658935
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(N2CCC(CC2)O)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)N2CCC(CC2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H31N5O/c1-4-16-13-19(25-20(21-16)14(2)15(3)22-25)24-9-5-17(6-10-24)23-11-7-18(26)8-12-23/h13,17-18,26H,4-12H2,1-3H3
• InChIKey: AIFHEOKIPSBZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.613509
• LogD (pH = 7.4): -0.11804646
• Log P: 1.6718708
• 摩尔折射率: 115.482 cm^3
• 极化性: 39.752163 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.52
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3