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

• ChemBase编号: 601894
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)c1)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F)C)O
• InChI: InChI=1S/C22H25FN4O3/c1-14(2)9-10-27-19(16-5-7-17(23)8-6-16)13-26-12-18(24-20(26)22(27)30)21(29)25(4)11-15(3)28/h5-9,12-13,15,28H,10-11H2,1-4H3
• InChIKey: QZXTUJOXRWVPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-(2-hydroxypropyl)-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-hydroxypropyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-N-(2-hydroxypropyl)-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: 15.268569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1528974
• LogD (pH = 7.4): 2.1528974
• Log P: 2.1528974
• 摩尔折射率: 113.8957 cm^3
• 极化性: 41.931374 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: 1.88
• LOG S: -3.81
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 6