tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-amino-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase编号: 163419
• 分子式: C27H36FN3O4
• 平均质量: 485.5908432
• 单一同位素质量: 485.26898487
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)C(C)C)N
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)N)C(C)C)OC(O1)(C)C
• InChI: InChI=1S/C27H36FN3O4/c1-16(2)23-21(24(31-25(29)30-23)17-8-10-18(28)11-9-17)13-12-19-14-20(34-27(6,7)33-19)15-22(32)35-26(3,4)5/h8-13,16,19-20H,14-15H2,1-7H3,(H2,29,30,31)/b13-12+/t19-,20-/m1/s1
• InChIKey: PZPGHZIIKGSBAR-OKLSWEBGSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-amino-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC传统名: tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-amino-4-(4-fluorophenyl)-6-isopropylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• 别名: tert-Butyl-7-[4-(4-fluorophenyl)-6-isopropyl-2-aminopyrimidin-5-yl]-(3R,5S)-isopropylidene-(E)-6-heptenoate

登记号

• PubChem SID: 162257554
• PubChem CID: 29975315

理论计算性质

• Acid pKa: 17.01772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.3613653
• LogD (pH = 7.4): 5.3989954
• Log P: 5.3994975
• 摩尔折射率: 135.3405 cm^3
• 极化性: 52.759018 Å^3
• 极化表面积: 96.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol; Tetrahydrofuran
• 外观: Off-White Solid
• 熔点: 136-138°C

安全信息

• 保存条件: Refrigerator