2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 821755
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(C(C(=O)NCCNc2cnccc2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCNc1cccnc1)C
• InChI: InChI=1S/C17H21FN4O/c1-22(2)16(14-7-3-4-8-15(14)18)17(23)21-11-10-20-13-6-5-9-19-12-13/h3-9,12,16,20H,10-11H2,1-2H3,(H,21,23)
• InChIKey: NRRIVOMPNUJOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.214959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13457237
• LogD (pH = 7.4): 1.186577
• Log P: 1.2208441
• 摩尔折射率: 89.4918 cm^3
• 极化性: 33.601303 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.9
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7