1,3-dimethyl-7-(piperidin-1-yl)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 185873
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1(c2nc(ncc2c(=O)n(c1=O)C)N1CCCCC1)C
• Canonical SMILES: O=c1n(C)c2nc(ncc2c(=O)n1C)N1CCCCC1
• InChI: InChI=1S/C13H17N5O2/c1-16-10-9(11(19)17(2)13(16)20)8-14-12(15-10)18-6-4-3-5-7-18/h8H,3-7H2,1-2H3
• InChIKey: DRAHDDYVQQQIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-7-(piperidin-1-yl)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-7-(piperidin-1-yl)-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

登记号

• PubChem SID: 164241783
• PubChem CID: 929174

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1428066
• LogD (pH = 7.4): 1.1428325
• Log P: 1.1428329
• 摩尔折射率: 75.2831 cm^3
• 极化性: 27.069788 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 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