5-ethyl-6-methyl-N4-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 568114
• 分子式: C14H16F3N5
• 平均质量: 311.3055496
• 单一同位素质量: 311.1357802
• SMILES: c1(nc(nc(c1CC)C)N)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C14H16F3N5/c1-3-9-8(2)20-13(18)22-12(9)21-11(14(15,16)17)10-6-4-5-7-19-10/h4-7,11H,3H2,1-2H3,(H3,18,20,21,22)
• InChIKey: CNHZFACMVSNCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.414522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0530217
• LogD (pH = 7.4): 2.3326426
• Log P: 2.8115165
• 摩尔折射率: 79.2386 cm^3
• 极化性: 27.870258 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.0
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5