5-fluoro-N4,N4-dimethyl-N2-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 491299
• 分子式: C15H17FN8
• 平均质量: 328.3474832
• 单一同位素质量: 328.1560208
• SMILES: n1c(n[nH]c1CCNc1nc(c(cn1)F)N(C)C)c1cnccc1
• Canonical SMILES: CN(c1nc(NCCc2[nH]nc(n2)c2cccnc2)ncc1F)C
• InChI: InChI=1S/C15H17FN8/c1-24(2)14-11(16)9-19-15(21-14)18-7-5-12-20-13(23-22-12)10-4-3-6-17-8-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,18,19,21)(H,20,22,23)
• InChIKey: PAVUOJGUPCPFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 9.496559
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8288524
• LogD (pH = 7.4): 2.021386
• Log P: 2.027943
• 摩尔折射率: 102.5753 cm^3
• 极化性: 32.71207 Å^3
• 极化表面积: 95.51 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: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6