5-ethyl-N4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 328548
• 分子式: C13H17F3N6
• 平均质量: 314.3094896
• 单一同位素质量: 314.14667923
• SMILES: c1(nn(c(c1)C)CCNc1nc(ncc1CC)N)C(F)(F)F
• Canonical SMILES: CCc1cnc(nc1NCCn1nc(cc1C)C(F)(F)F)N
• InChI: InChI=1S/C13H17F3N6/c1-3-9-7-19-12(17)20-11(9)18-4-5-22-8(2)6-10(21-22)13(14,15)16/h6-7H,3-5H2,1-2H3,(H3,17,18,19,20)
• InChIKey: QHHKWHUPWXEUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.583994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3557911
• LogD (pH = 7.4): 2.4315438
• Log P: 2.6176622
• 摩尔折射率: 91.262 cm^3
• 极化性: 27.416567 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.48
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6