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

• ChemBase编号: 686169
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N(C)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C)C)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)7-8-24-17(15-9-13(3)27-14(15)4)11-23-10-16(19(25)22(5)6)21-18(23)20(24)26/h7,9-11H,8H2,1-6H3
• InChIKey: OSCKKAHJNVNBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-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): 1.8230906
• LogD (pH = 7.4): 1.8230906
• Log P: 1.8230906
• 摩尔折射率: 105.781 cm^3
• 极化性: 38.348972 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.79
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 4