2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 635112
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nc(nc(c1)C)CC)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: CCc1nc(cc(n1)C)NC(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C17H21FN4O/c1-5-15-19-11(3)8-16(22-15)20-12(4)17(23)21-14-9-13(18)7-6-10(14)2/h6-9,12H,5H2,1-4H3,(H,21,23)(H,19,20,22)
• InChIKey: JAKIRXNHGMKXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: 2-[(2-ethyl-6-methylpyrimidin-4-yl)amino]-N-(5-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.963931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4264193
• LogD (pH = 7.4): 3.6638792
• Log P: 3.773018
• 摩尔折射率: 91.1858 cm^3
• 极化性: 32.799644 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