4-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 425847
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)N2CCSCC2)n2c(n1)ccn2
• InChI: InChI=1S/C17H25N5S/c1-2-14-13-17(22-16(19-14)3-6-18-22)21-7-4-15(5-8-21)20-9-11-23-12-10-20/h3,6,13,15H,2,4-5,7-12H2,1H3
• InChIKey: QRGDPNJHFRNRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• 别名: 5-ethyl-7-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.970539
• LogD (pH = 7.4): 0.72815824
• Log P: 2.0701785
• 摩尔折射率: 107.4851 cm^3
• 极化性: 36.83017 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.56
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3