N-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 628561
• 分子式: C21H23FN4O4
• 平均质量: 414.4301232
• 单一同位素质量: 414.17033346
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F)O
• InChI: InChI=1S/C21H23FN4O4/c1-13(2)7-8-26-18(14-3-5-15(22)6-4-14)11-25-10-17(24-19(25)21(26)30)20(29)23-9-16(28)12-27/h3-7,10-11,16,27-28H,8-9,12H2,1-2H3,(H,23,29)
• InChIKey: KEPLBNYHYZFCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-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: 13.644722
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.88231134
• LogD (pH = 7.4): 0.8823111
• Log P: 0.88231134
• 摩尔折射率: 110.5427 cm^3
• 极化性: 40.760887 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.48
• 极化表面积: 108.86 Å^2
• 可自由旋转的化学键: 7