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

• ChemBase编号: 531138
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCCC(C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCC(C)C)c1cc(oc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-6-9-25-18(16-10-14(4)28-15(16)5)12-24-11-17(23-19(24)21(25)27)20(26)22-8-7-13(2)3/h6,10-13H,1,7-9H2,2-5H3,(H,22,26)
• InChIKey: BDYGNDLCNKBHFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.94279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5803363
• LogD (pH = 7.4): 2.5803363
• Log P: 2.5803363
• 摩尔折射率: 109.351 cm^3
• 极化性: 40.184914 Å^3

Provided by Chembridge

• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.99