2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 645457
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1(C(C(=O)NCCc2cc(ncn2)O)N(C)C)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCc1ncnc(c1)O)N(C)C
• InChI: InChI=1S/C16H19FN4O2/c1-21(2)15(11-4-3-5-12(17)8-11)16(23)18-7-6-13-9-14(22)20-10-19-13/h3-5,8-10,15H,6-7H2,1-2H3,(H,18,23)(H,19,20,22)
• InChIKey: GWUCGOOGJSUCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.731419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15569122
• LogD (pH = 7.4): 1.4536437
• Log P: 1.5743572
• 摩尔折射率: 85.1144 cm^3
• 极化性: 32.212624 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.73
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6