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

• ChemBase编号: 502896
• 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(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C12H17FN6/c1-8-5-14-10(16-8)7-19(4)12-15-6-9(13)11(17-12)18(2)3/h5-6H,7H2,1-4H3,(H,14,16)
• InChIKey: WYMSDLYKTZRHQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73830485
• LogD (pH = 7.4): 1.4712378
• Log P: 1.4923084
• 摩尔折射率: 73.5413 cm^3
• 极化性: 26.077494 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.79
• LOG S: -2.3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4