6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-9H-purine

• ChemBase编号: 822054
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c12c(N3CCN(Cc4sccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1csc(c1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H16N6S/c1-2-11(21-7-1)8-19-3-5-20(6-4-19)14-12-13(16-9-15-12)17-10-18-14/h1-2,7,9-10H,3-6,8H2,(H,15,16,17,18)
• InChIKey: FTHAMWPZSRDZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-9H-purine
• 别名: 6-[4-(2-thienylmethyl)-1-piperazinyl]-9H-purine

理论计算性质

JChem

• Acid pKa: 7.178076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29784274
• LogD (pH = 7.4): 1.1737844
• Log P: 1.8904312
• 摩尔折射率: 83.8801 cm^3
• 极化性: 31.59494 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 1.39
• LOG S: -1.57
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3