6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-9H-purine

• ChemBase编号: 557843
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2ncnc3c2nc[nH]3)n2c(n1)ccn2
• InChI: InChI=1S/C17H19N9/c1-2-12-9-14(26-13(23-12)3-4-22-26)24-5-7-25(8-6-24)17-15-16(19-10-18-15)20-11-21-17/h3-4,9-11H,2,5-8H2,1H3,(H,18,19,20,21)
• InChIKey: BGZGQFPIRJYLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-9H-purine
• 别名: 6-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.839064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6365461
• LogD (pH = 7.4): 1.740399
• Log P: 1.7451206
• 摩尔折射率: 109.0634 cm^3
• 极化性: 36.385895 Å^3
• 极化表面积: 91.13 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.59
• 极化表面积: 91.13 Å^2
• 可自由旋转的化学键: 3