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

• ChemBase编号: 560063
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H21N5O4/c1-10-7-13(11(2)27-10)15-9-23-8-14(21-16(23)18(26)22(15)4)17(25)20-6-5-19-12(3)24/h7-9H,5-6H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: ZUMGEOHNPRIQIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73996884
• LogD (pH = 7.4): -0.7399689
• Log P: -0.7399688
• 摩尔折射率: 99.1597 cm^3
• 极化性: 36.207165 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.99
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 5