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

• ChemBase编号: 824122
• 分子式: C14H14N4O3S
• 平均质量: 318.35096
• 单一同位素质量: 318.07866133
• SMILES: c1(n2c(nc1)CN(C(=O)c1sc(cc1)C(=O)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C14H14N4O3S/c1-8(19)10-2-3-11(22-10)14(21)17-4-5-18-9(13(15)20)6-16-12(18)7-17/h2-3,6H,4-5,7H2,1H3,(H2,15,20)
• InChIKey: WLUWADMMKGQGRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.810279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6523516
• LogD (pH = 7.4): -0.6242045
• Log P: -0.62383133
• 摩尔折射率: 80.7846 cm^3
• 极化性: 29.779058 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.56
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 3