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

• ChemBase编号: 558133
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: Cc1[nH]nc(n1)CNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C
• InChI: InChI=1S/C18H19N7O3/c1-9-5-12(10(2)28-9)14-8-25-7-13(21-16(25)18(27)24(14)4)17(26)19-6-15-20-11(3)22-23-15/h5,7-8H,6H2,1-4H3,(H,19,26)(H,20,22,23)
• InChIKey: UQYKFVYGGUIIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-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): 0.10043619
• LogD (pH = 7.4): 0.091442384
• Log P: 0.100891374
• 摩尔折射率: 103.1916 cm^3
• 极化性: 36.768005 Å^3
• 极化表面积: 121.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.41
• 极化表面积: 123.11 Å^2
• 可自由旋转的化学键: 4