6-amino-1-[2-(morpholin-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 122954
• 分子式: C10H16N4O3
• 平均质量: 240.25904
• 单一同位素质量: 240.12224039
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCN1CCOCC1
• Canonical SMILES: Nc1cc(=O)[nH]c(=O)n1CCN1CCOCC1
• InChI: InChI=1S/C10H16N4O3/c11-8-7-9(15)12-10(16)14(8)2-1-13-3-5-17-6-4-13/h7H,1-6,11H2,(H,12,15,16)
• InChIKey: QDQSMKLZQUKEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[2-(morpholin-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-[2-(morpholin-4-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-(2-morpholinoethyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162217307
• PubChem CID: 16653159

理论计算性质

• Acid pKa: 9.666884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1115294
• LogD (pH = 7.4): -1.3615453
• Log P: -1.3326702
• 摩尔折射率: 70.8956 cm^3
• 极化性: 23.319328 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true