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

• ChemBase编号: 549874
• 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)CC=C)cc(n1)C(=O)NCC(=O)N
• Canonical SMILES: Cc1oc(cc1c1cn2cc(nc2c(=O)n1CC=C)C(=O)NCC(=O)N)C
• InChI: InChI=1S/C18H19N5O4/c1-4-5-23-14(12-6-10(2)27-11(12)3)9-22-8-13(21-16(22)18(23)26)17(25)20-7-15(19)24/h4,6,8-9H,1,5,7H2,2-3H3,(H2,19,24)(H,20,25)
• InChIKey: DDEDZTDBFJYNFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35954106
• LogD (pH = 7.4): -0.35954115
• Log P: -0.35954103
• 摩尔折射率: 98.8356 cm^3
• 极化性: 35.957706 Å^3
• 极化表面积: 123.46 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.63
• 极化表面积: 124.63 Å^2
• 可自由旋转的化学键: 6