6-(2,5-dimethylfuran-3-yl)-N-(4-hydroxybutyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 572407
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCCCO
• Canonical SMILES: Cn1c(cn2c(c1=O)nc(c2)C(=O)NCCCCO)c1cc(oc1C)C
• InChI: InChI=1S/C18H22N4O4/c1-11-8-13(12(2)26-11)15-10-22-9-14(17(24)19-6-4-5-7-23)20-16(22)18(25)21(15)3/h8-10,23H,4-7H2,1-3H3,(H,19,24)
• InChIKey: ODDIMZLTJXHJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-(4-hydroxybutyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N-(4-hydroxybutyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N-(4-hydroxybutyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.939946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12538882
• LogD (pH = 7.4): 0.12538873
• Log P: 0.12538885
• 摩尔折射率: 97.5684 cm^3
• 极化性: 35.58772 Å^3
• 极化表面积: 100.6 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 6