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

• ChemBase编号: 712933
• 分子式: C20H20N6O4
• 平均质量: 408.4106
• 单一同位素质量: 408.15460315
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCc1nnc(o1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1nnc(o1)C)c1cc(oc1C)C
• InChI: InChI=1S/C20H20N6O4/c1-5-6-26-16(14-7-11(2)29-12(14)3)10-25-9-15(22-18(25)20(26)28)19(27)21-8-17-24-23-13(4)30-17/h5,7,9-10H,1,6,8H2,2-4H3,(H,21,27)
• InChIKey: MQZBWPIDOWEWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.524684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12843777
• LogD (pH = 7.4): -0.128438
• Log P: -0.12843771
• 摩尔折射率: 110.2347 cm^3
• 极化性: 39.39811 Å^3
• 极化表面积: 119.29 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: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.26
• 极化表面积: 120.46 Å^2
• 可自由旋转的化学键: 6