2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxo-1,2-dihydropyrazin-1-yl)-N-[(3-fluoro-4-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 5193
• 分子式: C21H21F3N6O2
• 平均质量: 446.4256496
• 单一同位素质量: 446.1678086
• SMILES: n1c(cccc1)C(CNc1c(=O)n(c(cn1)C)CC(=O)NCc1c(c(ccn1)C)F)(F)F
• Canonical SMILES: O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1nccc(c1F)C
• InChI: InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: WOYBPRBUPLYTPY-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-fluoro-4-methylpyridin-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-fluoro-4-methylpyridin-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-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE

登记号

• PubChem SID: 99444020; 160968623
• PubChem CID: 6323250; 447221

理论计算性质

JChem

• Acid pKa: 11.751695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2595013
• LogD (pH = 7.4): 1.2619988
• Log P: 1.262048
• 摩尔折射率: 109.7009 cm^3
• 极化性: 40.899517 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: 0.83
• LOG S: -5.63
• 溶解度: 1.23e-03 g/l

详细说明

DrugBank - DB07549

Drug information: experimental