5,7-dimethyl-3-(morpholin-4-yl)-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase编号: 185509
• 分子式: C11H14N6O3
• 平均质量: 278.26726
• 单一同位素质量: 278.11273834
• SMILES: c12n(c(=O)n(c(=O)c2nnc(n1)N1CCOCC1)C)C
• Canonical SMILES: O=c1n(C)c2nc(nnc2c(=O)n1C)N1CCOCC1
• InChI: InChI=1S/C11H14N6O3/c1-15-8-7(9(18)16(2)11(15)19)13-14-10(12-8)17-3-5-20-6-4-17/h3-6H2,1-2H3
• InChIKey: PPCIMELETGXCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-3-(morpholin-4-yl)-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC传统名: 5,7-dimethyl-3-(morpholin-4-yl)pyrimido[4,5-e][1,2,4]triazine-6,8-dione

登记号

• PubChem SID: 164241419
• PubChem CID: 6401692

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5199533
• LogD (pH = 7.4): -0.5199533
• Log P: -0.5199533
• 摩尔折射率: 71.7069 cm^3
• 极化性: 25.188873 Å^3
• 极化表面积: 91.76 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