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

• ChemBase编号: 855280
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCC(=O)Nc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C19H24FN5O/c1-12-9-15(20)3-4-16(12)25-19(26)11-22-18-10-17(23-13(2)24-18)14-5-7-21-8-6-14/h3-4,9-10,14,21H,5-8,11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: TYTFVSLSPFXBBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.775872
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.83918476
• LogD (pH = 7.4): 0.11756034
• Log P: 2.6157818
• 摩尔折射率: 102.4966 cm^3
• 极化性: 37.27915 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: 2.41
• LOG S: -3.86
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 5