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

• ChemBase编号: 342930
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: C(=O)(Nc1cc(ccc1C)F)C(Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C15H17FN4O2/c1-9-4-5-11(16)6-12(9)20-15(21)10(2)19-13-7-14(22-3)18-8-17-13/h4-8,10H,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: YUPAOASYBGPAAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.959382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6150873
• LogD (pH = 7.4): 2.689885
• Log P: 2.6909301
• 摩尔折射率: 84.1197 cm^3
• 极化性: 29.997524 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.78
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5