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

• ChemBase编号: 526592
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(C(N2CCOCC2)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)C(N2CCOCC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H33N5O/c1-5-19-14-20(26-21(22-19)15(2)16(3)23-26)25-8-6-18(7-9-25)17(4)24-10-12-27-13-11-24/h14,17-18H,5-13H2,1-4H3
• InChIKey: SROAJYAOLHIUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]morpholine
• 别名: 5-ethyl-2,3-dimethyl-7-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20234033
• LogD (pH = 7.4): 1.9652206
• Log P: 3.0124865
• 摩尔折射率: 120.069 cm^3
• 极化性: 41.66589 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.4
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4