1,3-dimethyl-5-[(methylamino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 253933
• 分子式: C8H13N3O2
• 平均质量: 183.20772
• 单一同位素质量: 183.10077667
• SMILES: n1(c(=O)n(cc(c1=O)CNC)C)C
• Canonical SMILES: CNCc1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C8H13N3O2/c1-9-4-6-5-10(2)8(13)11(3)7(6)12/h5,9H,4H2,1-3H3
• InChIKey: VYDDVWFXIYSXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[(methylamino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-[(methylamino)methyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-5-[(methylamino)methyl]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD09392375
• PubChem SID: 164309843
• PubChem CID: 22108618

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9728894
• LogD (pH = 7.4): -2.4557977
• Log P: -0.96746093
• 摩尔折射率: 48.3266 cm^3
• 极化性: 18.47799 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128 - 130°C
• 疏水性(logP): -1.176

产品相关信息

• 纯度: 95%