5-fluoro-N4,N4-dimethyl-N2-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 592743
• 分子式: C12H17FN6
• 平均质量: 264.3019832
• 单一同位素质量: 264.14987279
• SMILES: n1c(c(cnc1NCCc1n(ncc1)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2ccnn2C)ncc1F)C
• InChI: InChI=1S/C12H17FN6/c1-18(2)11-10(13)8-15-12(17-11)14-6-4-9-5-7-16-19(9)3/h5,7-8H,4,6H2,1-3H3,(H,14,15,17)
• InChIKey: WEYYLZZUDGBTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[2-(2-methylpyrazol-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.144407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98444766
• LogD (pH = 7.4): 1.1756637
• Log P: 1.178797
• 摩尔折射率: 86.0795 cm^3
• 极化性: 25.994213 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 0.83
• LOG S: -2.51
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5