2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 470718
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H21FN4O2/c1-11-10-15(23)21-14(20-11)8-9-19-17(24)16(22(2)3)12-4-6-13(18)7-5-12/h4-7,10,16H,8-9H2,1-3H3,(H,19,24)(H,20,21,23)
• InChIKey: LLIJWOLBJLMIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.249569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7279691
• LogD (pH = 7.4): 0.6403077
• Log P: 0.7953481
• 摩尔折射率: 90.675 cm^3
• 极化性: 33.970722 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 0.96
• LOG S: -2.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6