2-(dimethylamino)-2-(2-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 849788
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c(cc(nc1C)CNC(=O)C(c1c(F)cccc1)N(C)C)O
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C16H19FN4O2/c1-10-19-11(8-14(22)20-10)9-18-16(23)15(21(2)3)12-6-4-5-7-13(12)17/h4-8,15H,9H2,1-3H3,(H,18,23)(H,19,20,22)
• InChIKey: GCLDPAHPDZLBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.698623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1985323
• LogD (pH = 7.4): 1.9792141
• Log P: 2.0081155
• 摩尔折射率: 85.0394 cm^3
• 极化性: 32.137375 Å^3
• 极化表面积: 78.35 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: 0.01
• LOG S: -2.84
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5