6-ethyl-8-(3-methoxypropyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 191957
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)c(c(n2CCCOC)c1ccccc1)CC
• Canonical SMILES: COCCCn1c2nc3c(n2c(c1c1ccccc1)CC)c(=O)n(c(=O)n3C)C
• InChI: InChI=1S/C21H25N5O3/c1-5-15-16(14-10-7-6-8-11-14)25(12-9-13-29-4)20-22-18-17(26(15)20)19(27)24(3)21(28)23(18)2/h6-8,10-11H,5,9,12-13H2,1-4H3
• InChIKey: OLDFWLJRFDSHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-8-(3-methoxypropyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 6-ethyl-8-(3-methoxypropyl)-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164247867
• PubChem CID: 3644241

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4805973
• LogD (pH = 7.4): 1.4806
• Log P: 1.4806
• 摩尔折射率: 122.6735 cm^3
• 极化性: 42.352455 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds