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

• ChemBase编号: 408976
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: Cn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCNC1=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H19N5O4/c1-9-6-11(10(2)27-9)14-8-23-7-13(20-15(23)18(26)22(14)3)17(25)21-12-4-5-19-16(12)24/h6-8,12H,4-5H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: VPUPNWDVLIDIDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.131592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76672375
• LogD (pH = 7.4): -0.7667244
• Log P: -0.7667237
• 摩尔折射率: 97.2113 cm^3
• 极化性: 35.49772 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.41
• LOG S: -2.0
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 3