N-(2-fluoro-4-methylphenyl)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}acetamide

• ChemBase编号: 784017
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(nc(cc(n1)C)NCC(=O)Nc1c(cc(cc1)C)F)c1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H18FN5O/c1-12-5-6-16(15(20)8-12)24-18(26)11-22-17-9-13(2)23-19(25-17)14-4-3-7-21-10-14/h3-10H,11H2,1-2H3,(H,24,26)(H,22,23,25)
• InChIKey: ZLVWTGFEXOYJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}acetamide
• 别名: N-(2-fluoro-4-methylphenyl)-2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.684844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7170765
• LogD (pH = 7.4): 3.19772
• Log P: 3.2091246
• 摩尔折射率: 110.6948 cm^3
• 极化性: 36.717094 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5