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

• ChemBase编号: 464988
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)NCCC(=O)N
• Canonical SMILES: NC(=O)CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C
• InChI: InChI=1S/C21H25N5O4/c1-12(2)6-8-26-17(15-9-13(3)30-14(15)4)11-25-10-16(24-19(25)21(26)29)20(28)23-7-5-18(22)27/h6,9-11H,5,7-8H2,1-4H3,(H2,22,27)(H,23,28)
• InChIKey: RDKBPRVUYVUPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5074679
• LogD (pH = 7.4): 0.50746787
• Log P: 0.507468
• 摩尔折射率: 113.4905 cm^3
• 极化性: 41.445526 Å^3
• 极化表面积: 123.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.49
• 极化表面积: 124.63 Å^2
• 可自由旋转的化学键: 7