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

• ChemBase编号: 698232
• 分子式: C9H13FN8
• 平均质量: 252.2515232
• 单一同位素质量: 252.12472068
• SMILES: n1c(c(cnc1NC(c1nnn[nH]1)C)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NC(c1nnn[nH]1)C)C
• InChI: InChI=1S/C9H13FN8/c1-5(7-14-16-17-15-7)12-9-11-4-6(10)8(13-9)18(2)3/h4-5H,1-3H3,(H,11,12,13)(H,14,15,16,17)
• InChIKey: YEQIZFVFJQAUCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9919426
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7399983
• LogD (pH = 7.4): -0.93808323
• Log P: -0.6338998
• 摩尔折射率: 68.5147 cm^3
• 极化性: 22.69858 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -1.54
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 4