6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine

• ChemBase编号: 515810
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c12c(N3CCC(c4c(cn[nH]4)CC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H19N7/c1-2-10-7-20-21-12(10)11-3-5-22(6-4-11)15-13-14(17-8-16-13)18-9-19-15/h7-9,11H,2-6H2,1H3,(H,20,21)(H,16,17,18,19)
• InChIKey: SLZYSSVOXYUMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-9H-purine
• 别名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.840512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6689938
• LogD (pH = 7.4): 1.7765274
• Log P: 1.7813678
• 摩尔折射率: 86.3972 cm^3
• 极化性: 31.750631 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 2.64
• LOG S: -3.62
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3