2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 357759
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nc(ncc1CC)C)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: CCc1cnc(nc1NC(C(=O)Nc1cc(F)ccc1C)C)C
• InChI: InChI=1S/C17H21FN4O/c1-5-13-9-19-12(4)21-16(13)20-11(3)17(23)22-15-8-14(18)7-6-10(15)2/h6-9,11H,5H2,1-4H3,(H,22,23)(H,19,20,21)
• InChIKey: OWJRQBHFFHUOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: 2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-N-(5-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.964177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1689641
• LogD (pH = 7.4): 3.8226876
• Log P: 3.8433661
• 摩尔折射率: 91.6096 cm^3
• 极化性: 32.800888 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.36
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5