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

• ChemBase编号: 189454
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nc3n1cc(n3CCCOC)c1ccccc1)n(c(=O)n(c2=O)C)C
• Canonical SMILES: COCCCn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-12-14(13-8-5-4-6-9-13)23(18(24)20-16)10-7-11-27-3/h4-6,8-9,12H,7,10-11H2,1-3H3
• InChIKey: LTQVEXCBZFNDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 8-(3-methoxypropyl)-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164245364
• PubChem CID: 3815397

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99749863
• LogD (pH = 7.4): 0.9975
• Log P: 0.9975
• 摩尔折射率: 112.9998 cm^3
• 极化性: 38.754383 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds