[4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidin-5-yl]methanol

• ChemBase编号: 169221
• 分子式: C15H17FN2OS
• 平均质量: 292.3716832
• 单一同位素质量: 292.10456239
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)CO)C(C)C)SC
• Canonical SMILES: OCc1c(nc(nc1C(C)C)SC)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN2OS/c1-9(2)13-12(8-19)14(18-15(17-13)20-3)10-4-6-11(16)7-5-10/h4-7,9,19H,8H2,1-3H3
• InChIKey: SCPDKLGGJBBVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidin-5-yl]methanol
• IUPAC传统名: [4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfanyl)pyrimidin-5-yl]methanol
• 别名: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylthio)-5-pyrimidinemethanol; 4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropyl-2-methylthiopyrimidine

登记号

• CAS号: 895129-11-0
• PubChem SID: 162263353
• PubChem CID: 29980411

理论计算性质

• Acid pKa: 14.745369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.139505
• LogD (pH = 7.4): 4.140052
• Log P: 4.140059
• 摩尔折射率: 81.0166 cm^3
• 极化性: 31.953472 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid