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

• ChemBase编号: 493752
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)CC
• InChI: InChI=1S/C20H26N4O3/c1-6-8-9-23(7-2)19(25)16-11-24-12-17(15-10-13(3)27-14(15)4)22(5)20(26)18(24)21-16/h10-12H,6-9H2,1-5H3
• InChIKey: CZUYOBZIVQHBJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1425514
• LogD (pH = 7.4): 2.1425514
• Log P: 2.1425514
• 摩尔折射率: 105.285 cm^3
• 极化性: 38.594788 Å^3
• 极化表面积: 71.58 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: 0
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 6