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

• ChemBase编号: 2100
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: COc1ccc(OC)cc1Cc1nc2c(N)ncnc2n1CCCC
• Canonical SMILES: CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1ncnc2N
• InChI: InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
• InChIKey: PPFZLLAIQRZNJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 46507270; 160965554
• PubChem CID: 448969

理论计算性质

JChem

• Acid pKa: 18.593065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4678175
• LogD (pH = 7.4): 2.6555936
• Log P: 2.6586244
• 摩尔折射率: 97.4586 cm^3
• 极化性: 37.014496 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: 2.92
• LOG S: -3.74
• 溶解度: 6.18e-02 g/l

详细说明

DrugBank - DB02359

Drug information: experimental