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

• ChemBase编号: 709524
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1n[nH]c(c1)C)c1cc(oc1C)C
• InChI: InChI=1S/C21H22N6O3/c1-5-6-27-18(16-8-13(3)30-14(16)4)11-26-10-17(23-19(26)21(27)29)20(28)22-9-15-7-12(2)24-25-15/h5,7-8,10-11H,1,6,9H2,2-4H3,(H,22,28)(H,24,25)
• InChIKey: HSSQTYFGTFRIPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2789437
• LogD (pH = 7.4): 1.2791063
• Log P: 1.2791086
• 摩尔折射率: 113.8563 cm^3
• 极化性: 41.018467 Å^3
• 极化表面积: 109.05 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: 2.23
• LOG S: -4.07
• 极化表面积: 110.22 Å^2
• 可自由旋转的化学键: 6