8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

• ChemBase编号: 2837
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: C#CCCCn1c2nc(nc(c2nc1Cc1c(OC)ccc(c1)OC)N)F
• Canonical SMILES: C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N
• InChI: InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
• InChIKey: RMOYVWKKOKERSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
• IUPAC传统名: 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)purin-6-amine
• 别名: 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine

登记号

• PubChem SID: 46505734; 160966285
• PubChem CID: 5289232

理论计算性质

JChem

• Acid pKa: 17.673315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8101585
• LogD (pH = 7.4): 2.9154608
• Log P: 2.9169993
• 摩尔折射率: 101.3848 cm^3
• 极化性: 37.451775 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: 3.15
• LOG S: -4.13
• 溶解度: 2.74e-02 g/l

详细说明

DrugBank - DB03137

Drug information: experimental