2-{1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]-N-methylformamido}acetamide

• ChemBase编号: 586916
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(CC(=O)N)C
• Canonical SMILES: Cn1c(cn2c(c1=O)nc(c2)C(=O)N(CC(=O)N)C)c1cc(oc1C)C
• InChI: InChI=1S/C17H19N5O4/c1-9-5-11(10(2)26-9)13-7-22-6-12(16(24)20(3)8-14(18)23)19-15(22)17(25)21(13)4/h5-7H,8H2,1-4H3,(H2,18,23)
• InChIKey: LIUXBFQXJNVYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]-N-methylformamido}acetamide
• IUPAC传统名: 2-{1-[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazin-2-yl]-N-methylformamido}acetamide
• 别名: N-(2-amino-2-oxoethyl)-6-(2,5-dimethyl-3-furyl)-N,7-dimethyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Log P: -0.8671148
• 摩尔折射率: 94.5696 cm^3
• 极化性: 34.381413 Å^3
• 极化表面积: 114.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.027103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86711484
• LogD (pH = 7.4): -0.8671148

Provided by Chembridge

• Log P: -1.04
• LOG S: -2.23
• 极化表面积: 115.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1