2-(dimethylamino)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(3-fluorophenyl)acetamide

• ChemBase编号: 539419
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(C(C(=O)NCc2nc(cc(n2)C)C)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H21FN4O/c1-11-8-12(2)21-15(20-11)10-19-17(23)16(22(3)4)13-6-5-7-14(18)9-13/h5-9,16H,10H2,1-4H3,(H,19,23)
• InChIKey: QEVUDFLIWHQHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.057419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44252753
• LogD (pH = 7.4): 1.7414259
• Log P: 1.8619189
• 摩尔折射率: 87.3365 cm^3
• 极化性: 33.260254 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5