5-fluoro-N4,N4-dimethyl-N2-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 644058
• 分子式: C14H16F4N6
• 平均质量: 344.3106528
• 单一同位素质量: 344.13725742
• SMILES: n1c(c(cnc1NCCc1nc(C(F)(F)F)cc(n1)C)F)N(C)C
• Canonical SMILES: Cc1nc(CCNc2ncc(c(n2)N(C)C)F)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F4N6/c1-8-6-10(14(16,17)18)22-11(21-8)4-5-19-13-20-7-9(15)12(23-13)24(2)3/h6-7H,4-5H2,1-3H3,(H,19,20,23)
• InChIKey: GLRGGOMFMHMGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.054476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8892949
• LogD (pH = 7.4): 3.078579
• Log P: 3.0816853
• 摩尔折射率: 83.5008 cm^3
• 极化性: 28.71026 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.81
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6