5-fluoro-N4,N4-dimethyl-N2-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 681572
• 分子式: C13H16FN5
• 平均质量: 261.2980432
• 单一同位素质量: 261.13897376
• SMILES: n1c(c(cnc1NCCc1cnccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cccnc2)ncc1F)C
• InChI: InChI=1S/C13H16FN5/c1-19(2)12-11(14)9-17-13(18-12)16-7-5-10-4-3-6-15-8-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17,18)
• InChIKey: CMNHFEAEPDSQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3900356
• LogD (pH = 7.4): 1.8339759
• Log P: 1.8419648
• 摩尔折射率: 75.0313 cm^3
• 极化性: 26.48724 Å^3
• 极化表面积: 53.94 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: 1.39
• LOG S: -1.36
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5