9-butyl-8-[(4-methoxyphenyl)methyl]-9H-purin-6-amine

• ChemBase编号: 3536
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: CCCCn1c2ncnc(c2nc1Cc1ccc(cc1)OC)N
• Canonical SMILES: CCCCn1c(Cc2ccc(cc2)OC)nc2c1ncnc2N
• InChI: InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
• InChIKey: NVYATAJRTRFKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-butyl-8-[(4-methoxyphenyl)methyl]-9H-purin-6-amine
• IUPAC传统名: 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine
• 别名: 9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine

登记号

• PubChem SID: 160966975; 46505705
• PubChem CID: 5289227

理论计算性质

JChem

• Acid pKa: 18.595957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6174693
• LogD (pH = 7.4): 2.8131042
• Log P: 2.8162956
• 摩尔折射率: 90.9954 cm^3
• 极化性: 34.493664 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -3.64
• 溶解度: 7.06e-02 g/l

详细说明

DrugBank - DB03899

Drug information: experimental