3-{[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase编号: 607878
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCC(=O)N
• Canonical SMILES: NC(=O)CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C17H19N5O4/c1-9-6-11(10(2)26-9)13-8-22-7-12(16(24)19-5-4-14(18)23)20-15(22)17(25)21(13)3/h6-8H,4-5H2,1-3H3,(H2,18,23)(H,19,24)
• InChIKey: YAFBDRVDLLTHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• IUPAC传统名: 3-{[6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-6-(2,5-dimethyl-3-furyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.920323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8537782
• LogD (pH = 7.4): -0.85377824
• Log P: -0.8537781
• 摩尔折射率: 94.3723 cm^3
• 极化性: 34.381565 Å^3
• 极化表面积: 123.46 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: 2
• Log P: -0.45
• LOG S: -2.73
• 极化表面积: 124.63 Å^2
• 可自由旋转的化学键: 5