1,3-dimethyl-5-nitro-6-[(triphenyl-$l^{5}-phosphanylidene)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 80070
• 分子式: C24H21N4O4P
• 平均质量: 460.421701
• 单一同位素质量: 460.1300418
• SMILES: n1(c(c(c(=O)n(c1=O)C)[N+](=O)[O-])N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C
• Canonical SMILES: O=c1n(C)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(c(=O)n1C)[N+](=O)[O-]
• InChI: InChI=1S/C24H21N4O4P/c1-26-22(21(28(31)32)23(29)27(2)24(26)30)25-33(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3
• InChIKey: QZTWDTFGMRTQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-nitro-6-[(triphenyl-$l^{5}-phosphanylidene)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-nitro-6-[(triphenyl-$l^{5}-phosphanylidene)amino]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-5-nitro-6-[(1,1,1-triphenyl-lambda~5~-phosphanylidene)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

登记号

• MDL号: MFCD00276347
• PubChem SID: 162067190
• PubChem CID: 387480

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0712395
• LogD (pH = 7.4): 5.071892
• Log P: 5.0719
• 摩尔折射率: 135.0932 cm^3
• 极化性: 47.813946 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false