ethyl 6-methyl-2-(3-methylphenyl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 84156
• 分子式: C16H21N2O3PS
• 平均质量: 352.388301
• 单一同位素质量: 352.10105017
• SMILES: n1c(cc(nc1c1cccc(c1)C)C)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)c1cccc(c1)C)OCC
• InChI: InChI=1S/C16H21N2O3PS/c1-5-19-22(23,20-6-2)21-15-11-13(4)17-16(18-15)14-9-7-8-12(3)10-14/h7-11H,5-6H2,1-4H3
• InChIKey: FJLZTHVNOWHCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-2-(3-methylphenyl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: ethyl 6-methyl-2-(3-methylphenyl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• 别名: O,O-diethyl O-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl] phosphothioate

登记号

• MDL号: MFCD00124616
• PubChem SID: 162071272
• PubChem CID: 2781548

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3425093
• LogD (pH = 7.4): 5.349487
• Log P: 5.3495765
• 摩尔折射率: 107.3861 cm^3
• 极化性: 38.453503 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false