8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine

• ChemBase编号: 3865
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: CCCCn1c2nc(nc(c2nc1Cc1cc2OCOc2cc1)N)F
• Canonical SMILES: CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1nc(F)nc2N
• InChI: InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
• InChIKey: ARWHTQLGMWHTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine
• IUPAC传统名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoropurin-6-amine
• 别名: 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine

登记号

• PubChem SID: 160967302; 46505731
• PubChem CID: 448976

理论计算性质

JChem

• Acid pKa: 17.67595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0988874
• LogD (pH = 7.4): 3.216416
• Log P: 3.2181616
• 摩尔折射率: 91.1627 cm^3
• 极化性: 34.154522 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -3.33
• 溶解度: 1.62e-01 g/l

详细说明

DrugBank - DB04254

Drug information: experimental