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

• ChemBase编号: 696206
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n(c(=O)c2n(c1)cc(n2)C(=O)NCCC)CC1CC1)c1c(oc(c1)C)C
• Canonical SMILES: CCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC1CC1
• InChI: InChI=1S/C20H24N4O3/c1-4-7-21-19(25)16-10-23-11-17(15-8-12(2)27-13(15)3)24(9-14-5-6-14)20(26)18(23)22-16/h8,10-11,14H,4-7,9H2,1-3H3,(H,21,25)
• InChIKey: IDQRGXDHHSEEEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.943623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.898076
• LogD (pH = 7.4): 1.8980759
• Log P: 1.898076
• 摩尔折射率: 102.9807 cm^3
• 极化性: 37.87639 Å^3
• 极化表面积: 80.37 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: 2.65
• LOG S: -4.15
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6