3-[(4-bromophenyl)methyl]-1-methyl-7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 278698
• 分子式: C16H11BrF3N3O2
• 平均质量: 414.1766496
• 单一同位素质量: 412.99867327
• SMILES: n1(c(=O)n(c2c(c1=O)ccc(n2)C(F)(F)F)C)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1c(=O)c2ccc(nc2n(c1=O)C)C(F)(F)F
• InChI: InChI=1S/C16H11BrF3N3O2/c1-22-13-11(6-7-12(21-13)16(18,19)20)14(24)23(15(22)25)8-9-2-4-10(17)5-3-9/h2-7H,8H2,1H3
• InChIKey: ZKZGUWVVGVDKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-bromophenyl)methyl]-1-methyl-7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 3-[(4-bromophenyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 3-[(4-bromophenyl)methyl]-1-methyl-7-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

登记号

• MDL号: MFCD13308985
• PubChem SID: 164334608
• PubChem CID: 38665283

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9683993
• LogD (pH = 7.4): 3.9683993
• Log P: 3.9683993
• 摩尔折射率: 87.7824 cm^3
• 极化性: 32.114986 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 103 - 105°C
• 疏水性(logP): 4.272

产品相关信息

• 纯度: 95%