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

• ChemBase编号: 651906
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCc1nocc1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1nocc1)C
• InChI: InChI=1S/C18H17N5O4/c1-10-6-13(11(2)27-10)15-9-23-8-14(20-16(23)18(25)22(15)3)17(24)19-7-12-4-5-26-21-12/h4-6,8-9H,7H2,1-3H3,(H,19,24)
• InChIKey: OMRLXZSDKDZLQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.658815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4086587
• LogD (pH = 7.4): 0.40865865
• Log P: 0.40865886
• 摩尔折射率: 97.2985 cm^3
• 极化性: 35.06917 Å^3
• 极化表面积: 106.4 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: 1
• Log P: 0.64
• LOG S: -2.42
• 极化表面积: 107.57 Å^2
• 可自由旋转的化学键: 4