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

• ChemBase编号: 579744
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N(C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C)C)c1cc(oc1C)C
• InChI: InChI=1S/C18H20N4O3/c1-6-7-22-15(13-8-11(2)25-12(13)3)10-21-9-14(17(23)20(4)5)19-16(21)18(22)24/h6,8-10H,1,7H2,2-5H3
• InChIKey: YDMAGBHUHUDUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N,N-dimethyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N,N-dimethyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-N,N-dimethyl-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): 1.1930944
• LogD (pH = 7.4): 1.1930944
• Log P: 1.1930944
• 摩尔折射率: 95.8255 cm^3
• 极化性: 34.68027 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: 1.15
• LOG S: -2.66
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 4