5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 123673
• 分子式: C12H19BrN4O2
• 平均质量: 331.20886
• 单一同位素质量: 330.06913787
• SMILES: n1(c(=O)n(c(c(c1=O)Br)CN1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1n(C)c(=O)n(c(=O)c1Br)C
• InChI: InChI=1S/C12H19BrN4O2/c1-14-4-6-17(7-5-14)8-9-10(13)11(18)16(3)12(19)15(9)2/h4-8H2,1-3H3
• InChIKey: OENBXCKEUSRVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-bromo-1,3-dimethyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidine-2,4-dione
• 别名: 5-bromo-1,3-dimethyl-6-((4-methylpiperazin-1-yl)methyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162218026
• PubChem CID: 45494265

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4259083
• LogD (pH = 7.4): -0.654194
• Log P: 0.12858358
• 摩尔折射率: 78.5117 cm^3
• 极化性: 29.425573 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true