9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine

• ChemBase编号: 3680
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: COc1ccc(OC)cc1Cc1nc2c(N)nc(nc2n1CCCC)F
• Canonical SMILES: CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N
• InChI: InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
• InChIKey: PASRTKOWXJDFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine
• IUPAC传统名: 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoropurin-6-amine
• 别名: 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

登记号

• PubChem SID: 46507870; 160967118
• PubChem CID: 448974

理论计算性质

JChem

• Acid pKa: 17.673368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.172683
• LogD (pH = 7.4): 3.278046
• Log P: 3.2795854
• 摩尔折射率: 98.3222 cm^3
• 极化性: 36.705505 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.66
• LOG S: -3.97
• 溶解度: 3.83e-02 g/l

详细说明

DrugBank - DB04054

Drug information: experimental