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

• ChemBase编号: 828376
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(C(C(=O)NCCNc2ncccc2C)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCNc1ncccc1C)C
• InChI: InChI=1S/C18H23FN4O/c1-13-6-5-9-20-17(13)21-10-11-22-18(24)16(23(2)3)14-7-4-8-15(19)12-14/h4-9,12,16H,10-11H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: OXQKDPIHQHHQNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.654836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34277168
• LogD (pH = 7.4): 2.0376692
• Log P: 2.328723
• 摩尔折射率: 94.8465 cm^3
• 极化性: 35.364185 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: 2.36
• LOG S: -3.62
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7