N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide

• ChemBase编号: 289140
• 分子式: C16H19BrFN3O2S
• 平均质量: 416.3083632
• 单一同位素质量: 415.03653808
• SMILES: CS(=O)(=O)N(c1nc(C(C)C)c(CBr)c(c2ccc(F)cc2)n1)C
• Canonical SMILES: BrCc1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H19BrFN3O2S/c1-10(2)14-13(9-17)15(11-5-7-12(18)8-6-11)20-16(19-14)21(3)24(4,22)23/h5-8,10H,9H2,1-4H3
• InChIKey: PHEVHIWIKJRWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[5-(bromomethyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide
• 别名: N-[5-Bromomethyl-4-(4-fluorophenyl)-6-isopropylpyrimidine-2-yl]-N-methylmethane sulfonamide

登记号

• CAS号: 799842-07-2
• PubChem SID: 180674671
• PubChem CID: 16638881

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.648744
• LogD (pH = 7.4): 3.648744
• Log P: 3.648744
• 摩尔折射率: 95.8721 cm^3
• 极化性: 38.15155 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%