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

• ChemBase编号: 121050
• 分子式: C11H12ClN5O2
• 平均质量: 281.69828
• 单一同位素质量: 281.06795233
• SMILES: c12c(n(cn2)CC(=O)O)nc(nc1N1CCCC1)Cl
• Canonical SMILES: OC(=O)Cn1cnc2c1nc(Cl)nc2N1CCCC1
• InChI: InChI=1S/C11H12ClN5O2/c12-11-14-9(16-3-1-2-4-16)8-10(15-11)17(6-13-8)5-7(18)19/h6H,1-5H2,(H,18,19)
• InChIKey: ZYUHQVZSIPHOFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215403
• PubChem CID: 60181408

理论计算性质

• Acid pKa: 3.535867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5386196
• LogD (pH = 7.4): -1.9435041
• Log P: 1.4219643
• 摩尔折射率: 70.3484 cm^3
• 极化性: 26.29583 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