2-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 482550
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: C(=O)(c1nc(nc(c1)C)C)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)C(NC(=O)c1cc(C)nc(n1)C)C)C
• InChI: InChI=1S/C17H19FN4O2/c1-9-5-6-13(18)8-14(9)22-16(23)11(3)20-17(24)15-7-10(2)19-12(4)21-15/h5-8,11H,1-4H3,(H,20,24)(H,22,23)
• InChIKey: XHTRKUIIYNBWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3413227
• LogD (pH = 7.4): 2.3414302
• Log P: 2.3414328
• 摩尔折射率: 89.6547 cm^3
• 极化性: 32.71313 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.52
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4