2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 85354
• 分子式: C19H31N2O4PS2
• 平均质量: 446.564201
• 单一同位素质量: 446.14628611
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)CC(=C)C)C)SCC(=O)C(C)(C)C
• Canonical SMILES: CCOP(=S)(Oc1nc(SCC(=O)C(C)(C)C)nc(c1CC(=C)C)C)OCC
• InChI: InChI=1S/C19H31N2O4PS2/c1-9-23-26(27,24-10-2)25-17-15(11-13(3)4)14(5)20-18(21-17)28-12-16(22)19(6,7)8/h3,9-12H2,1-2,4-8H3
• InChIKey: AMSMHLBEKSIMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: 1-{[4-[(diethoxyphosphorothioyl)oxy]-6-methyl-5-(2-methylallyl)pyrimidin-2-yl]thio}-3,3-dimethylbutan-2-one

登记号

• MDL号: MFCD00205883
• PubChem SID: 162072470
• PubChem CID: 2795310

理论计算性质

• Acid pKa: 17.782692
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1180224
• LogD (pH = 7.4): 6.1222324
• Log P: 6.1222863
• 摩尔折射率: 121.6937 cm^3
• 极化性: 47.749096 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false