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

• ChemBase编号: 385926
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C18H23FN4O/c1-12-11-13(2)22-16(21-12)9-10-20-18(24)17(23(3)4)14-5-7-15(19)8-6-14/h5-8,11,17H,9-10H2,1-4H3,(H,20,24)
• InChIKey: VHSISKHJUOTCQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.449978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5273766
• LogD (pH = 7.4): 1.9029484
• Log P: 2.0526993
• 摩尔折射率: 92.0359 cm^3
• 极化性: 35.098686 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6