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

• ChemBase编号: 188954
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12c(n(c(n1)N1CCCC1)CC(=C)C)c(=O)n(c(=O)n2C)C
• Canonical SMILES: CC(=C)Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCCC1
• InChI: InChI=1S/C15H21N5O2/c1-10(2)9-20-11-12(16-14(20)19-7-5-6-8-19)17(3)15(22)18(4)13(11)21/h1,5-9H2,2-4H3
• InChIKey: RPEHFRKRLKPJSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244864
• PubChem CID: 719352

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6270566
• LogD (pH = 7.4): 1.6270568
• Log P: 1.6270568
• 摩尔折射率: 84.7188 cm^3
• 极化性: 30.925798 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 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