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

• ChemBase编号: 494573
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1ncc[nH]1)C
• InChI: InChI=1S/C18H18N6O3/c1-10-6-12(11(2)27-10)14-9-24-8-13(22-16(24)18(26)23(14)3)17(25)21-7-15-19-4-5-20-15/h4-6,8-9H,7H2,1-3H3,(H,19,20)(H,21,25)
• InChIKey: IRIWMSADCIGGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-(1H-imidazol-2-ylmethyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N-(1H-imidazol-2-ylmethyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N-(1H-imidazol-2-ylmethyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.588962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71594644
• LogD (pH = 7.4): -0.107684
• Log P: -0.08266201
• 摩尔折射率: 98.6605 cm^3
• 极化性: 35.857212 Å^3
• 极化表面积: 109.05 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.4
• 极化表面积: 110.22 Å^2
• 可自由旋转的化学键: 4