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

• ChemBase编号: 185845
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: n1(c2nc(ncc2c(=O)n(c1=O)C)N1CCOCC1)C
• Canonical SMILES: O=c1n(C)c2nc(ncc2c(=O)n1C)N1CCOCC1
• InChI: InChI=1S/C12H15N5O3/c1-15-9-8(10(18)16(2)12(15)19)7-13-11(14-9)17-3-5-20-6-4-17/h7H,3-6H2,1-2H3
• InChIKey: BBISNMXAZAFIJV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241755
• PubChem CID: 929164

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.07394268
• LogD (pH = 7.4): 0.07396601
• Log P: 0.07396631
• 摩尔折射率: 72.2156 cm^3
• 极化性: 25.992105 Å^3
• 极化表面积: 78.87 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