2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide

• ChemBase编号: 490375
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C17H20FN5O2/c1-9-4-5-14(13(18)6-9)23-16(25)8-20-15(24)7-12-10(2)21-17(19)22-11(12)3/h4-6H,7-8H2,1-3H3,(H,20,24)(H,23,25)(H2,19,21,22)
• InChIKey: QNIFYWFTBCZPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[(2-fluoro-4-methylphenyl)carbamoyl]methyl}acetamide
• 别名: N~2~-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N~1~-(2-fluoro-4-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.491581
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6140531
• LogD (pH = 7.4): 0.7825454
• Log P: 0.7852261
• 摩尔折射率: 94.1977 cm^3
• 极化性: 34.06993 Å^3
• 极化表面积: 110.0 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: 3
• Log P: 0.4
• LOG S: -2.06
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5