5-fluoro-N4,N4-dimethyl-N2-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 482834
• 分子式: C14H15FN8
• 平均质量: 314.3209032
• 单一同位素质量: 314.14037074
• SMILES: n1c(c(cnc1NCc1cc(c2nnn[nH]2)ccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cccc(c2)c2nnn[nH]2)ncc1F)C
• InChI: InChI=1S/C14H15FN8/c1-23(2)13-11(15)8-17-14(18-13)16-7-9-4-3-5-10(6-9)12-19-21-22-20-12/h3-6,8H,7H2,1-2H3,(H,16,17,18)(H,19,20,21,22)
• InChIKey: LAXHMXUVJXOEPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2454762
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.78260154
• LogD (pH = 7.4): 0.45025176
• Log P: 0.9093061
• 摩尔折射率: 99.7954 cm^3
• 极化性: 30.980791 Å^3
• 极化表面积: 95.51 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -1.84
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5