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

• ChemBase编号: 458834
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC1)CCCO)CC
• Canonical SMILES: OCCCN1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H27N5O/c1-4-15-12-16(22-17(18-15)13(2)14(3)19-22)21-9-7-20(8-10-21)6-5-11-23/h12,23H,4-11H2,1-3H3
• InChIKey: HQIIDSPUSVQDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6175539
• LogD (pH = 7.4): 1.0819252
• Log P: 1.5439824
• 摩尔折射率: 103.5144 cm^3
• 极化性: 34.957447 Å^3
• 极化表面积: 56.9 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: 1.45
• LOG S: -1.75
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5