1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase编号: 834846
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C15H18F3N5/c1-10-7-11(2)21-13-12(10)14(20-9-19-13)23-5-3-22(4-6-23)8-15(16,17)18/h7,9H,3-6,8H2,1-2H3
• InChIKey: CWRQZHVIUSVKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 5,7-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6803608
• LogD (pH = 7.4): 2.681884
• Log P: 2.6819034
• 摩尔折射率: 84.0914 cm^3
• 极化性: 30.235676 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.38
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3