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

• ChemBase编号: 713849
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(sc1)C(C)C)CC2)C(=O)N
• Canonical SMILES: O=C(c1csc(c1)C(C)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H18N4O2S/c1-9(2)12-5-10(8-22-12)15(21)18-3-4-19-11(14(16)20)6-17-13(19)7-18/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,20)
• InChIKey: HEKUHMJKQIAHLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9025699
• LogD (pH = 7.4): 0.9307177
• Log P: 0.93109083
• 摩尔折射率: 84.8655 cm^3
• 极化性: 31.388838 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.76
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3