7-(4-oxo-4H-chromene-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 499820
• 分子式: C17H14N4O4
• 平均质量: 338.31746
• 单一同位素质量: 338.10150495
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(=O)c3c(o1)cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H14N4O4/c18-16(23)11-8-19-15-9-20(5-6-21(11)15)17(24)14-7-12(22)10-3-1-2-4-13(10)25-14/h1-4,7-8H,5-6,9H2,(H2,18,23)
• InChIKey: MKHLTHNXZALIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-oxo-4H-chromene-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(4-oxochromene-2-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4-oxo-4H-chromen-2-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.662502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58904064
• LogD (pH = 7.4): -0.5608945
• Log P: -0.56052136
• 摩尔折射率: 88.987 cm^3
• 极化性: 32.790695 Å^3
• 极化表面积: 107.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.65
• 极化表面积: 111.43 Å^2
• 可自由旋转的化学键: 2