2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxo-1,6-dihydropyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

• ChemBase编号: 2900
• 分子式: C19H22F3N5O5S
• 平均质量: 489.4686896
• 单一同位素质量: 489.12937449
• SMILES: C(C(=O)[C@H](C(C)C)NC(=O)Cn1c(=O)c(cnc1c1ccc(cc1)N)NS(=O)(=O)C)(F)(F)F
• Canonical SMILES: O=C(Cn1c(ncc(c1=O)NS(=O)(=O)C)c1ccc(cc1)N)N[C@H](C(=O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1
• InChIKey: JWSWTHSJMGVOKE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxo-1,6-dihydropyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
• IUPAC传统名: 2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxopyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
• 别名: 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide

登记号

• PubChem SID: 46505663; 160966347
• PubChem CID: 5289459

理论计算性质

JChem

• Acid pKa: 6.866094
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.43949023
• LogD (pH = 7.4): -0.041866504
• Log P: 0.46063444
• 摩尔折射率: 113.2259 cm^3
• 极化性: 42.532326 Å^3
• 极化表面积: 151.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -5.06
• 溶解度: 4.22e-03 g/l

详细说明

DrugBank - DB03202

Drug information: experimental