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

• ChemBase编号: 711145
• 分子式: C18H17FN8O
• 平均质量: 380.3789832
• 单一同位素质量: 380.15093542
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2nc(c(cn2)F)NC)c1
• Canonical SMILES: CNc1nc(ncc1F)c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C18H17FN8O/c1-20-18-13(19)8-21-16(24-18)11-7-22-27(9-11)10-15(28)23-17-12-5-3-4-6-14(12)26(2)25-17/h3-9H,10H2,1-2H3,(H,20,21,24)(H,23,25,28)
• InChIKey: RVHKMKJHPSRKGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1474075
• LogD (pH = 7.4): 2.1493788
• Log P: 2.1494832
• 摩尔折射率: 137.667 cm^3
• 极化性: 38.837624 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.65
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5