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

• ChemBase编号: 349289
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)c1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H23FN4O3/c1-14(2)8-9-26-18(15-4-6-16(22)7-5-15)13-25-12-17(23-19(25)21(26)29)20(28)24(3)10-11-27/h4-8,12-13,27H,9-11H2,1-3H3
• InChIKey: OKSQDQCIDLYKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-methyl-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: 15.574155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7363223
• LogD (pH = 7.4): 1.7363224
• Log P: 1.7363224
• 摩尔折射率: 109.4769 cm^3
• 极化性: 40.098934 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.53
• LOG S: -3.41
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 6