1,3-dimethyl-7-(3-methylbutyl)-8-(pyrrolidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 189282
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12c(n(c(n1)N1CCCC1)CCC(C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(CCn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CCCC1)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)7-10-21-12-13(17-15(21)20-8-5-6-9-20)18(3)16(23)19(4)14(12)22/h11H,5-10H2,1-4H3
• InChIKey: SAPHQZKXKAKBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-7-(3-methylbutyl)-8-(pyrrolidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3-dimethyl-7-(3-methylbutyl)-8-(pyrrolidin-1-yl)purine-2,6-dione

登记号

• PubChem SID: 164245192
• PubChem CID: 773183

理论计算性质

• LogD (pH = 5.5): 2.2633636
• LogD (pH = 7.4): 2.2633638
• Log P: 2.2633638
• 摩尔折射率: 89.6963 cm^3
• 极化性: 32.928474 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds