5-bromo-1,3-dimethyl-6-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 123672
• 分子式: C11H16BrN3O3
• 平均质量: 318.16704
• 单一同位素质量: 317.03750339
• SMILES: n1(c(=O)n(c(c(c1=O)Br)CN1CCOCC1)C)C
• Canonical SMILES: O=c1n(C)c(CN2CCOCC2)c(c(=O)n1C)Br
• InChI: InChI=1S/C11H16BrN3O3/c1-13-8(7-15-3-5-18-6-4-15)9(12)10(16)14(2)11(13)17/h3-7H2,1-2H3
• InChIKey: KEAAOUVFSUTINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1,3-dimethyl-6-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-bromo-1,3-dimethyl-6-(morpholin-4-ylmethyl)pyrimidine-2,4-dione
• 别名: 5-bromo-1,3-dimethyl-6-(morpholinomethyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162218025
• PubChem CID: 13014907

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0027177616
• LogD (pH = 7.4): 0.062071744
• Log P: 0.06296355
• 摩尔折射率: 71.5361 cm^3
• 极化性: 26.860603 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true