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

• ChemBase编号: 725236
• 分子式: C12H17FN6
• 平均质量: 264.3019832
• 单一同位素质量: 264.14987279
• SMILES: n1c(ncc(c1N(C)C)F)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C12H17FN6/c1-17(2)11-10(13)6-14-12(16-11)18(3)7-9-5-15-19(4)8-9/h5-6,8H,7H2,1-4H3
• InChIKey: AJMULRGFLIPQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7006822
• LogD (pH = 7.4): 1.8321159
• Log P: 1.8341018
• 摩尔折射率: 85.5714 cm^3
• 极化性: 26.065687 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4