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

• ChemBase编号: 707742
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCN(C1=O)C)c1cc(oc1C)C
• InChI: InChI=1S/C21H23N5O4/c1-5-7-26-17(14-9-12(2)30-13(14)3)11-25-10-16(22-18(25)21(26)29)19(27)23-15-6-8-24(4)20(15)28/h5,9-11,15H,1,6-8H2,2-4H3,(H,23,27)
• InChIKey: FOOKAAYHFCJWFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18820216
• LogD (pH = 7.4): 0.18820208
• Log P: 0.18820217
• 摩尔折射率: 111.2707 cm^3
• 极化性: 40.73109 Å^3
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.89
• 极化表面积: 101.85 Å^2
• 可自由旋转的化学键: 5