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

• ChemBase编号: 185656
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC=C(C)C
• Canonical SMILES: CC(=CCn1cnc2c1c(=O)n(C)c(=O)n2C)C
• InChI: InChI=1S/C12H16N4O2/c1-8(2)5-6-16-7-13-10-9(16)11(17)15(4)12(18)14(10)3/h5,7H,6H2,1-4H3
• InChIKey: JHQSOHPXNWCALX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241566
• PubChem CID: 262507

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8156004
• LogD (pH = 7.4): 0.8156005
• Log P: 0.8156005
• 摩尔折射率: 68.9494 cm^3
• 极化性: 24.990944 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 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