7-(5-ethoxyfuran-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 373034
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(n2c(nc1)CN(C(=O)c1oc(cc1)OCC)CC2)C(=O)N
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H16N4O4/c1-2-21-12-4-3-10(22-12)14(20)17-5-6-18-9(13(15)19)7-16-11(18)8-17/h3-4,7H,2,5-6,8H2,1H3,(H2,15,19)
• InChIKey: MNWLPIRUJAGXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-ethoxyfuran-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(5-ethoxyfuran-2-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(5-ethoxy-2-furoyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9066446
• LogD (pH = 7.4): -0.87849844
• Log P: -0.8781253
• 摩尔折射率: 76.5638 cm^3
• 极化性: 28.595808 Å^3
• 极化表面积: 103.59 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: 1
• Log P: 0.17
• LOG S: -2.88
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4