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

• ChemBase编号: 731885
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1c(cc(nc1C)C1CNCCC1)NCC(=O)Nc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNc1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C19H24FN5O/c1-12-8-15(20)5-6-16(12)25-19(26)11-22-18-9-17(23-13(2)24-18)14-4-3-7-21-10-14/h5-6,8-9,14,21H,3-4,7,10-11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: ANRWKFSIBQBNNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.775762
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.68072706
• LogD (pH = 7.4): 0.4924393
• Log P: 2.7617214
• 摩尔折射率: 102.3426 cm^3
• 极化性: 37.278786 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5