N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 615232
• 分子式: C15H17FN8O
• 平均质量: 344.3468832
• 单一同位素质量: 344.15093542
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2nc(c(cn2)F)NC)c1
• Canonical SMILES: CNc1nc(ncc1F)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C15H17FN8O/c1-9-4-12(23(3)22-9)20-13(25)8-24-7-10(5-19-24)14-18-6-11(16)15(17-2)21-14/h4-7H,8H2,1-3H3,(H,20,25)(H,17,18,21)
• InChIKey: VMOIWBCDJKRXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.85
• LOG S: -2.44
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 124.8706 cm^3
• 极化性: 33.18166 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.067126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6007793
• LogD (pH = 7.4): 0.60347927
• Log P: 0.6035147