ethyl 6-methyl-2-(pyrrolidin-1-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 84151
• 分子式: C23H34N3O6PS
• 平均质量: 511.571321
• 单一同位素质量: 511.19059345
• SMILES: n1c(c(c(nc1N1CCCC1)C)Cc1cc(c(c(c1)OC)OC)OC)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nc(nc(c1Cc1cc(OC)c(c(c1)OC)OC)C)N1CCCC1)OCC
• InChI: InChI=1S/C23H34N3O6PS/c1-7-30-33(34,31-8-2)32-22-18(16(3)24-23(25-22)26-11-9-10-12-26)13-17-14-19(27-4)21(29-6)20(15-17)28-5/h14-15H,7-13H2,1-6H3
• InChIKey: PZCBTDANAVGCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-2-(pyrrolidin-1-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: ethyl 6-methyl-2-(pyrrolidin-1-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• 别名: O,O-diethyl O-[6-methyl-2-(1-pyrrolidinyl)-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-yl] phosphothioate

登记号

• MDL号: MFCD01764463
• PubChem SID: 162071267
• PubChem CID: 2781539

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.921023
• LogD (pH = 7.4): 4.988021
• Log P: 4.9889474
• 摩尔折射率: 137.9762 cm^3
• 极化性: 53.148228 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false