2-{[6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}-N-methylacetamide

• ChemBase编号: 612999
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)F)CC=C(C)C
• InChI: InChI=1S/C21H22FN5O3/c1-13(2)8-9-27-17(14-4-6-15(22)7-5-14)12-26-11-16(25-19(26)21(27)30)20(29)24-10-18(28)23-3/h4-8,11-12H,9-10H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: CKSLMYIUOIKHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}-N-methylacetamide
• IUPAC传统名: 2-{[6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}-N-methylacetamide
• 别名: 6-(4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.808681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.097465
• LogD (pH = 7.4): 1.0974649
• Log P: 1.097465
• 摩尔折射率: 111.0914 cm^3
• 极化性: 40.713436 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.71
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 6