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

• ChemBase编号: 744647
• 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)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC=C(C)C
• InChI: InChI=1S/C21H23FN4O4/c1-13(2)6-8-26-18(15-5-4-14(30-3)10-16(15)22)12-25-11-17(20(28)23-7-9-27)24-19(25)21(26)29/h4-6,10-12,27H,7-9H2,1-3H3,(H,23,28)
• InChIKey: GJHLSLXPWAZYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-N-(2-hydroxyethyl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-N-(2-hydroxyethyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-fluoro-4-methoxyphenyl)-N-(2-hydroxyethyl)-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: 13.9021845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.354975
• LogD (pH = 7.4): 1.3549749
• Log P: 1.354975
• 摩尔折射率: 111.0434 cm^3
• 极化性: 40.8159 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 2.13
• LOG S: -4.04
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7