5-fluoro-N4,N4-dimethyl-N2-[2-(pyrazin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 486673
• 分子式: C12H15FN6
• 平均质量: 262.2861032
• 单一同位素质量: 262.13422273
• SMILES: n1c(c(cnc1NCCc1nccnc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cnccn2)ncc1F)C
• InChI: InChI=1S/C12H15FN6/c1-19(2)11-10(13)8-17-12(18-11)16-4-3-9-7-14-5-6-15-9/h5-8H,3-4H2,1-2H3,(H,16,17,18)
• InChIKey: UHLOMIWKMRYPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[2-(pyrazin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[2-(pyrazin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-(2-pyrazin-2-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.130793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46008405
• LogD (pH = 7.4): 0.65098685
• Log P: 0.6541158
• 摩尔折射率: 72.2966 cm^3
• 极化性: 25.633018 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.93
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5