5-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-amine

• ChemBase编号: 764101
• 分子式: C9H10FN5
• 平均质量: 207.2076032
• 单一同位素质量: 207.09202357
• SMILES: c1(c2nc(c(cn2)F)NC)cn(nc1)C
• Canonical SMILES: CNc1nc(ncc1F)c1cnn(c1)C
• InChI: InChI=1S/C9H10FN5/c1-11-9-7(10)4-12-8(14-9)6-3-13-15(2)5-6/h3-5H,1-2H3,(H,11,12,14)
• InChIKey: HMIONMRFSGKPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine
• 别名: 5-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.310026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0686586
• LogD (pH = 7.4): 1.0707213
• Log P: 1.0707476
• 摩尔折射率: 77.7605 cm^3
• 极化性: 20.079588 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.65
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2