6-(2,5-dimethylfuran-3-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 465656
• 分子式: C20H21N7O3
• 平均质量: 407.42584
• 单一同位素质量: 407.17058757
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1n[nH]c(n1)C)c1cc(oc1C)C
• InChI: InChI=1S/C20H21N7O3/c1-5-6-27-16(14-7-11(2)30-12(14)3)10-26-9-15(23-18(26)20(27)29)19(28)21-8-17-22-13(4)24-25-17/h5,7,9-10H,1,6,8H2,2-4H3,(H,21,28)(H,22,24,25)
• InChIKey: FQETURAZYDVANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-[(5-methyl-1H-1,2,4-triazol-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-1,2,4-triazol-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-1,2,4-triazol-3-yl)methyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0451975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83128387
• LogD (pH = 7.4): 0.82229006
• Log P: 0.83173907
• 摩尔折射率: 112.3543 cm^3
• 极化性: 40.17381 Å^3
• 极化表面积: 121.94 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: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -3.05
• 极化表面积: 123.11 Å^2
• 可自由旋转的化学键: 6