6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-9H-purine

• ChemBase编号: 782454
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12c(N3CCN(CC4COCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O1CCC(C1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H20N6O/c1-6-21-8-11(1)7-19-2-4-20(5-3-19)14-12-13(16-9-15-12)17-10-18-14/h9-11H,1-8H2,(H,15,16,17,18)
• InChIKey: ZLXGFFSVKKZRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-9H-purine
• 别名: 6-[4-(tetrahydrofuran-3-ylmethyl)piperazin-1-yl]-9H-purine

理论计算性质

JChem

• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.8537655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5219696
• LogD (pH = 7.4): -0.74854416
• Log P: 0.12536265
• 摩尔折射率: 80.9713 cm^3
• 极化性: 30.683481 Å^3

Provided by Chembridge

• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.06