6-butyl-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 192073
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c12c(c(=O)n(c(=O)n1C)C)CN(CN2)CCCC
• Canonical SMILES: CCCCN1CNc2c(C1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C12H20N4O2/c1-4-5-6-16-7-9-10(13-8-16)14(2)12(18)15(3)11(9)17/h13H,4-8H2,1-3H3
• InChIKey: FYELBQLFHQEMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 6-butyl-1,3-dimethyl-5H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

登记号

• PubChem SID: 164247983
• PubChem CID: 1770032

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7775794
• LogD (pH = 7.4): 0.49667498
• Log P: 0.60944307
• 摩尔折射率: 78.046 cm^3
• 极化性: 26.243431 Å^3
• 极化表面积: 55.89 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