2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxo-1,2-dihydropyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide

• ChemBase编号: 5192
• 分子式: C20H19F3N6O2
• 平均质量: 432.3990696
• 单一同位素质量: 432.15215854
• SMILES: n1c(cccc1)C(CNc1c(=O)n(c(cn1)C)CC(=O)NCc1c(cccn1)F)(F)F
• Canonical SMILES: O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ncccc1F
• InChI: InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
• InChIKey: JXHWVKOKYDAROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxo-1,2-dihydropyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxopyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide
• 别名: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE

登记号

• PubChem SID: 99444019; 160968622
• PubChem CID: 447219

理论计算性质

JChem

• Acid pKa: 11.657206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7468253
• LogD (pH = 7.4): 0.7485826
• Log P: 0.7486266
• 摩尔折射率: 104.6597 cm^3
• 极化性: 39.153656 Å^3
• 极化表面积: 99.58 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: 1.83
• LOG S: -4.24
• 溶解度: 2.46e-02 g/l

详细说明

DrugBank - DB07548

Drug information: experimental