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

• ChemBase编号: 757018
• 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)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCNc1cccnc1)N(C)C
• InChI: InChI=1S/C17H21FN4O/c1-22(2)16(13-5-3-6-14(18)11-13)17(23)21-10-9-20-15-7-4-8-19-12-15/h3-8,11-12,16,20H,9-10H2,1-2H3,(H,21,23)
• InChIKey: LCHHRLAMWMWHEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.566248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47428894
• LogD (pH = 7.4): 1.0948792
• Log P: 1.2208441
• 摩尔折射率: 89.4918 cm^3
• 极化性: 33.60148 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