1,3-diphenyl-5-(phenylamino)-7-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 85297
• 分子式: C43H32N5O2P
• 平均质量: 681.720241
• 单一同位素质量: 681.22936192
• SMILES: n1(c2ccccc2)c(=O)n(c2c(c(cc(n2)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)Nc2ccccc2)c1=O)c1ccccc1
• Canonical SMILES: O=c1c2c(Nc3ccccc3)cc(nc2n(c(=O)n1c1ccccc1)c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H32N5O2P/c49-42-40-38(44-32-19-7-1-8-20-32)31-39(45-41(40)47(33-21-9-2-10-22-33)43(50)48(42)34-23-11-3-12-24-34)46-51(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31H,(H,44,45)
• InChIKey: XKUPNECEHPRVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diphenyl-5-(phenylamino)-7-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,3-diphenyl-5-(phenylamino)-7-[(triphenyl-$l^{5}-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 5-anilino-1,3-diphenyl-7-[(triphenyl-lambda~5~-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD01566984
• PubChem SID: 162072413
• PubChem CID: 2786081

理论计算性质

• Acid pKa: 16.404102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 12.033799
• LogD (pH = 7.4): 12.0338
• Log P: 12.0338
• 摩尔折射率: 204.0536 cm^3
• 极化性: 77.34971 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false