2-[2-chloro-6-(piperidin-1-yl)-9H-purin-9-yl]acetic acid

• ChemBase编号: 121226
• 分子式: C12H14ClN5O2
• 平均质量: 295.72486
• 单一同位素质量: 295.08360239
• SMILES: c12c(n(cn2)CC(=O)O)nc(nc1N1CCCCC1)Cl
• Canonical SMILES: OC(=O)Cn1cnc2c1nc(Cl)nc2N1CCCCC1
• InChI: InChI=1S/C12H14ClN5O2/c13-12-15-10(17-4-2-1-3-5-17)9-11(16-12)18(7-14-9)6-8(19)20/h7H,1-6H2,(H,19,20)
• InChIKey: PPKFIJNPJIMQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-6-(piperidin-1-yl)-9H-purin-9-yl]acetic acid
• IUPAC传统名: [2-chloro-6-(piperidin-1-yl)purin-9-yl]acetic acid
• 别名: 2-(2-chloro-6-(piperidin-1-yl)-9H-purin-9-yl)acetic acid

登记号

• PubChem SID: 162215579
• PubChem CID: 60179552

理论计算性质

• Acid pKa: 3.5293248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10031817
• LogD (pH = 7.4): -1.5009727
• Log P: 1.8665329
• 摩尔折射率: 74.9494 cm^3
• 极化性: 28.118996 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true